8-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

ID: ALA42

PubChem CID: 135398737

Product Number: S48595, Order Now?

Max Phase: Approved

First Approval: 1989

Molecular Formula: C18H19ClN4

Molecular Weight: 326.83

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Clozapine | Clozapine (caraco) | Clozapine (clozaril) | Clozapine (fazaclo) | Clozapine (ivax) | Clozapine (mylan) | Clozapine (teva) | Clozapine (udl) | Clozapine (versacloz) | Leponex | HF 1854 | HF-1854 | NSC-757429

Synonyms from Alternative Forms(1): Clozapine

Trade Names(5): Clozapine | Clozaril | Fazaclo odt | Versacloz | Zaponex

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1

Standard InChI:  InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

Standard InChI Key:  QZUDBNBUXVUHMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.5792   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -5.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917   -6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.7042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -6.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  7  1  0
  5  1  1  0
  6  2  1  0
  7  3  2  0
  8  6  2  0
  9  6  1  0
 10 16  1  0
 11  5  1  0
 12  5  1  0
 13  8  1  0
 14  9  2  0
 15 11  1  0
 16 12  1  0
 17  3  1  0
 18 14  1  0
 19 14  1  0
 20  7  1  0
 21 10  1  0
 22 17  2  0
 23 22  1  0
 10 15  1  0
  8  4  1  0
 23 20  2  0
 18 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA42

   CLOZAPINE

2. Alternative Forms:

   

   ALA42

   CLOZAPINE CHLORIDE

Molecule Features

Natural Product: Yes

Oral: Yes

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: Yes

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 326.83

Molecular Weight (Monoisotopic): 326.1298

AlogP: 3.72

#Rotatable Bonds: ┄

Polar Surface Area: 30.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.35

CX LogP: 3.40

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.78

References

1. Glennon RA, Lee M, Rangisetty JB, Dukat M, Roth BL, Savage JE, McBride A, Rauser L, Hufeisen S, Lee DK..  (2000)  2-Substituted tryptamines: agents with selectivity for 5-HT(6) serotonin receptors.,  43  (5): [PMID:10715164] [10.1021/jm990550b]

2. Löber S, Hübner H, Gmeiner P..  (1999)  Azaindole derivatives with high affinity for the dopamine D4 receptor: synthesis, ligand binding studies and comparison of molecular electrostatic potential maps.,  9  (1): [PMID:9990464] [10.1016/s0960-894x(98)00692-1]

3. de Paulis T, Betts CR, Smith HE, Mobley PL, Manier DH, Sulser F..  (1981)  Synthesis of clozapine analogues and their affinity for clozapine and spiroperidol binding sites in rat brain.,  24  (9): [PMID:7288815] [10.1021/jm00141a001]

4. Abou-Gharbia M, Moyer JA, Patel U, Webb M, Schiehser G, Andree T, Haskins JT..  (1989)  Synthesis and structure-activity relationship of substituted tetrahydro- and hexahydro-1,2-benzisothiazol-3-one 1,1-dioxides and thiadiazinones: potential anxiolytic agents.,  32  (5): [PMID:2565399] [10.1021/jm00125a016]

5. Martin GE, Elgin RJ, Mathiasen JR, Davis CB, Kesslick JM, Baldy WJ, Shank RP, DiStefano DL, Fedde CL, Scott MK..  (1989)  Activity of aromatic substituted phenylpiperazines lacking affinity for dopamine binding sites in a preclinical test of antipsychotic efficacy.,  32  (5): [PMID:2565400] [10.1021/jm00125a020]

6. Reitz AB, Bennett DJ, Blum PS, Codd EE, Maryanoff CA, Ortegon ME, Renzi MJ, Scott MK, Shank RP, Vaught JL..  (1994)  A new arylpiperazine antipsychotic with high D2/D3/5-HT1A/alpha 1A-adrenergic affinity and a low potential for extrapyramidal effects.,  37  (8): [PMID:7909336] [10.1021/jm00034a003]

7. Hrib NJ, Jurcak JG, Huger FP, Errico CL, Dunn RW..  (1991)  Synthesis and biological evaluation of a series of substituted N-alkoxyimides and -amides as potential atypical antipsychotic agents.,  34  (3): [PMID:1672156] [10.1021/jm00107a028]

8. López-Rodríguez ML, Porras E, Benhamú B, Ramos JA, Morcillo MJ, Lavandera JL..  (2000)  First pharmacophoric hypothesis for 5-HT7 antagonism.,  10  (10): [PMID:10843226] [10.1016/s0960-894x(00)00166-9]

9. Perregaard J, Arnt J, Bøgesø KP, Hyttel J, Sánchez C..  (1992)  Noncataleptogenic, centrally acting dopamine D-2 and serotonin 5-HT2 antagonists within a series of 3-substituted 1-(4-fluorophenyl)-1H-indoles.,  35  (6): [PMID:1348090] [10.1021/jm00084a014]

10. Abou-Gharbia M, Patel UR, Moyer JA, Muth EA..  (1987)  Psychotropic agents: synthesis and antipsychotic activity of substituted beta-carbolines.,  30  (6): [PMID:2884314] [10.1021/jm00389a022]

11. Ellefson CR, Prodan KA..  (1981)  Synthesis and evaluation of 1,2,3,4-tetrahydro[1]benzothieno[2,3-h]isoquinolines as dopamine antagonists.,  24  (9): [PMID:7288826] [10.1021/jm00141a021]

12. Strupczewski JT, Bordeau KJ, Chiang Y, Glamkowski EJ, Conway PG, Corbett R, Hartman HB, Szewczak MR, Wilmot CA, Helsley GC..  (1995)  3-[[(Aryloxy)alkyl]piperidinyl]-1,2-benzisoxazoles as D2/5-HT2 antagonists with potential atypical antipsychotic activity: antipsychotic profile of iloperidone (HP 873).,  38  (7): [PMID:7707315] [10.1021/jm00007a009]

13. Chakrabarti JK, Hotten TM, Morgan SE, Pullar IA, Rackham DM, Risius FC, Wedley S, Chaney MO, Jones ND..  (1982)  Effects of conformationally restricted 4-piperazinyl-10H-thienobenzodiazepine neuroleptics on central dopaminergic and cholinergic systems.,  25  (10): [PMID:6128416] [10.1021/jm00352a007]

14. New JS, Christopher WL, Yevich JP, Butler R, Schlemmer RF, VanderMaelen CP, Cipollina JA..  (1989)  The thieno[3,2-c]pyridine and furo[3,2-c]pyridine rings: new pharmacophores with potential antipsychotic activity.,  32  (6): [PMID:2542551] [10.1021/jm00126a002]

15. Lanig H, Utz W, Gmeiner P..  (2001)  Comparative molecular field analysis of dopamine D4 receptor antagonists including 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine (FAUC 113), 3-[4-(4-chlorophenyl)piperazin-1-ylmethyl]-1H-pyrrolo-[2,3-b]pyridine (L-745,870), and clozapine.,  44  (8): [PMID:11312915] [10.1021/jm001055e]

16. Hino K, Nagai Y, Uno H, Masuda Y, Oka M, Karasawa T..  (1988)  A novel class of potential central nervous system agents. 3-Phenyl-2-(1-piperazinyl)-5H-1-benzazepines.,  31  (1): [PMID:2891853] [10.1021/jm00396a016]

17. Hegde VR, Dai P, Ladislaw C, Patel MG, Puar MS, Pachter JA.  (1997)  D4 dopamine receptor-selective compounds from the Chinese plant Phoebe chekiangensis,  7  (9): [10.1016/S0960-894X(97)00194-7]

18. Lombardo F, Obach RS, Shalaeva MY, Gao F..  (2004)  Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics.,  47  (5): [PMID:14971904] [10.1021/jm030408h]

19. Moore KW, Bonner K, Jones EA, Emms F, Leeson PD, Marwood R, Patel S, Patel S, Rowley M, Thomas S, Carling RW..  (1999)  4-N-linked-heterocyclic piperidine derivatives with high affinity and selectivity for human dopamine D4 receptors.,  9  (9): [PMID:10340615] [10.1016/s0960-894x(99)00169-9]

20. Wermuth CG..  (2004)  Selective optimization of side activities: another way for drug discovery.,  47  (6): [PMID:14998318] [10.1021/jm030480f]

21. Talaga P, Matagne A, Klitgaard H..  (2001)  Pharmacological evaluation of a diarylmethylene-piperidine derivative: a new potent atypical antipsychotic?,  11  (10): [PMID:11392544] [10.1016/s0960-894x(01)00200-1]

22. Perrone R, Berardi F, Colabufo NA, Leopoldo M, Tortorella V.  (1997)  1-(2-METHOXYPHENYL)-4-ALKYLPIPERAZINES: EFFECT OF THE N-4 SUBSTITUENT ON THE AFFINITY AND SELECTIVITY FOR DOPAMINE D4 RECEPTOR,  7  (10): [10.1016/S0960-894X(97)00218-7]

23. Guérémy C, Audiau F, Uzan A, Le Fur G, Léger JM, Carpy A..  (1982)  2-Amino-6-chloro-4-(N-methylpiperazino)pyrimidines, inhibitors of spiroperidol binding.,  25  (12): [PMID:7154006] [10.1021/jm00354a014]

24. Howard HR, Lowe JA, Seeger TF, Seymour PA, Zorn SH, Maloney PR, Ewing FE, Newman ME, Schmidt AW, Furman JS, Robinson GL, Jackson E, Johnson C, Morrone J..  (1996)  3-Benzisothiazolylpiperazine derivatives as potential atypical antipsychotic agents.,  39  (1): [PMID:8568801] [10.1021/jm950625l]

25. Quaglia W, Giannella M, Piergentili A, Pigini M, Brasili L, Di Toro R, Rossetti L, Spampinato S, Melchiorre C..  (1998)  1'-Benzyl-3,4-dihydrospiro[2H-1- benzothiopyran-2,4'-piperidine] (spipethiane), a potent and highly selective sigma1 ligand.,  41  (10): [PMID:9572880] [10.1021/jm970740r]

26. Norman MH, Minick DJ, Rigdon GC..  (1996)  Effect of linking bridge modifications on the antipsychotic profile of some phthalimide and isoindolinone derivatives.,  39  (1): [PMID:8568802] [10.1021/jm9502201]

27. Press JB, Hofmann CM, Eudy NH, Day IP, Greenblatt EN, Safir SR..  (1981)  Thiophene systems. 5. Thieno[3,4-b][1,5]benzoxazepines, thieno[3,4-b][1,5]benzothiazepines, and thieno[3,4-b][1,4]benzodiazepines as potential central nervous system agents.,  24  (2): [PMID:6110781] [10.1021/jm00134a006]

28. Smith PA, Sorich MJ, McKinnon RA, Miners JO..  (2003)  Pharmacophore and quantitative structure-activity relationship modeling: complementary approaches for the rationalization and prediction of UDP-glucuronosyltransferase 1A4 substrate selectivity.,  46  (9): [PMID:12699380] [10.1021/jm020397c]

29. Wise LD, Butler DE, DeWald HA, Lustgarten D, Coughenour LL, Downs DA, Heffner TG, Pugsley TA..  (1986)  (5-Amino-1,3-dimethyl-1H-pyrazol-4-yl)(2-fluorophenyl)methanones . A series of novel potential antipsychotic agents.,  29  (9): [PMID:2875184] [10.1021/jm00159a011]

30. Andrews PR, Craik DJ, Martin JL..  (1984)  Functional group contributions to drug-receptor interactions.,  27  (12): [PMID:6094812] [10.1021/jm00378a021]

31. Klimas MT, Goldstein JM, Trainor DA, Jacobs RT, Ohnmacht CJ, Roberts RA, Yee YK, Terpko MO, Thomas SP, Cronk LA, Frank CA, Harris GD, Hulsizer J, Lewis JJ, McLaren FM, Mauger RC, Morosky GD, Ronkin SM, Sienkewicz P, Sparks RB, Ulatowski TG, Wildonger D.  (1995)  Putative atypical antipsychotics with mixed dopaminergic (D1, D2) and serotonergic (5HT2) activity: The design evolution of ZD3638,  5  (16): [10.1016/0960-894X(95)00298-8]

32. Wise LD, Butler DE, DeWald HA, Lustgarten DM, Pattison IC, Schweiss DN, Coughenour LL, Downs DA, Heffner TG, Pugsley TA..  (1987)  1,3-Dialkyl-4-(iminoarylmethyl)-1H-pyrazol-5-ols. A series of novel potential antipsychotic agents.,  30  (10): [PMID:2888897] [10.1021/jm00393a021]

33. Wise LD, Pattison IC, Butler DE, DeWald HA, Lewis EP, Lobbestael SJ, Tecle H, Coughenour LL, Downs DA, Poschel BP..  (1985)  Examination of a series of 8-[3-[bis(4-fluorophenyl)amino]propyl]-1-aryl-1,3,8- triazaspiro[4.5]decan-4-ones as potential antipsychotic agents.,  28  (12): [PMID:2866248] [10.1021/jm00150a011]

34. Abou-Gharbia M, Patel UR, Webb MB, Moyer JA, Andree TH, Muth EA..  (1987)  Antipsychotic activity of substituted gamma-carbolines.,  30  (10): [PMID:2888898] [10.1021/jm00393a023]

35. Lowe JA, Seeger TF, Nagel AA, Howard HR, Seymour PA, Heym JH, Ewing FE, Newman ME, Schmidt AW, Furman JS..  (1991)  1-Naphthylpiperazine derivatives as potential atypical antipsychotic agents.,  34  (6): [PMID:1676427] [10.1021/jm00110a016]

36. Steiner G, Franke A, Hädicke E, Lenke D, Teschendorf HJ, Hofmann HP, Kreiskott H, Worstmann W..  (1986)  Tricyclic epines. Novel (E)- and (Z)-11H-dibenz[b,e]azepines as potential central nervous system agents. Variation of the basic side chain.,  29  (10): [PMID:2876098] [10.1021/jm00160a015]

37. Sarges R, Howard HR, Donahue KM, Welch WM, Dominy BW, Weissman A, Koe BK, Bordner J..  (1986)  Neuroleptic activity of chiral trans-hexahydro-gamma-carbolines.,  29  (1): [PMID:3941416] [10.1021/jm00151a002]

38. Borowski T, Król M, Broclawik E, Baranowski TC, Strekowski L, Mokrosz MJ..  (2000)  Application of similarity matrices and genetic neural networks in quantitative structure-activity relationships of 2- or 4-(4-Methylpiperazino)pyrimidines: 5-HT(2A) receptor antagonists.,  43  (10): [PMID:10821703] [10.1021/jm9911332]

39. Bergauer M, Hübner H, Gmeiner P..  (2002)  2,4-Disubstituted pyrroles: synthesis, traceless linking and pharmacological investigations leading to the dopamine D4 receptor partial agonist FAUC 356.,  12  (15): [PMID:12113813] [10.1016/s0960-894x(02)00316-5]

40. Kulagowski JJ, Broughton HB, Curtis NR, Mawer IM, Ridgill MP, Baker R, Emms F, Freedman SB, Marwood R, Patel S, Patel S, Ragan CI, Leeson PD..  (1996)  3-((4-(4-Chlorophenyl)piperazin-1-yl)-methyl)-1H-pyrrolo-2,3-b-pyridine: an antagonist with high affinity and selectivity for the human dopamine D4 receptor.,  39  (10): [PMID:8642550] [10.1021/jm9600712]

41. Rowley M, Broughton HB, Collins I, Baker R, Emms F, Marwood R, Patel S, Patel S, Ragan CI, Freedman SB, Leeson PD..  (1996)  5-(4-Chlorophenyl)-4-methyl-3-(1-(2-phenylethyl)piperidin-4-yl)isoxazole: a potent, selective antagonist at human cloned dopamine D4 receptors.,  39  (10): [PMID:8642551] [10.1021/jm960072u]

42. Haubmann C, Hübner H, Gmeiner P..  (1999)  2,2-Dicyanovinyl as a nonaromatic aryl bioisostere: synthesis, binding experiments and SAR studies of highly selective dopamine D4 receptor ligands.,  9  (14): [PMID:10450964] [10.1016/s0960-894x(99)00302-9]

43. Reitz AB, Baxter EW, Codd EE, Davis CB, Jordan AD, Maryanoff BE, Maryanoff CA, McDonnell ME, Powell ET, Renzi MJ, Schott MR, Scott MK, Shank RP, Vaught JL..  (1998)  Orally active benzamide antipsychotic agents with affinity for dopamine D2, serotonin 5-HT1A, and adrenergic alpha1 receptors.,  41  (12): [PMID:9622541] [10.1021/jm970164z]

44. Taverne T, Diouf O, Depreux P, Poupaert JH, Lesieur D, Guardiola-Lemaître B, Renard P, Rettori MC, Caignard DH, Pfeiffer B..  (1998)  Novel benzothiazolin-2-one and benzoxazin-3-one arylpiperazine derivatives with mixed 5HT1A/D2 affinity as potential atypical antipsychotics.,  41  (12): [PMID:9622542] [10.1021/jm970298c]

45. Yevich JP, Temple DL, New JS, Taylor DP, Riblet LA..  (1983)  Buspirone analogues. 1. Structure-activity relationships in a series of N-aryl- and heteroarylpiperazine derivatives.,  26  (2): [PMID:6131130] [10.1021/jm00356a014]

46. Einsiedel J, Thomas C, Hübner H, Gmeiner P..  (2000)  Phenyloxazoles and phenylthiazoles as benzamide bioisosteres: synthesis and dopamine receptor binding profiles.,  10  (17): [PMID:10987445] [10.1016/s0960-894x(00)00405-4]

47. Liégeois JF, Bruhwyler J, Damas J, Nguyen TP, Chleide EM, Mercier MG, Rogister FA, Delarge JE..  (1993)  New pyridobenzodiazepine derivatives as potential antipsychotics: synthesis and neurochemical study.,  36  (15): [PMID:8101877] [10.1021/jm00067a009]

48. Zhao H, Thurkauf A, Braun J, Brodbeck R, Kieltyka A..  (2000)  Design, synthesis, and discovery of 3-piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives: a novel series of mixed dopamine D2/D4 receptor antagonists.,  10  (18): [PMID:10999484] [10.1016/s0960-894x(00)00421-2]

49. John Murray P, Harrison LA, Johnson MR, Robertson GM, Scopes DI, Bull DR, Graham EA, Hayes AG, Kilpatrick GJ, Daas ID, Large C, Sheehan MJ, Stubbs CM, Turpin MP.  (1995)  A novel series of arylpiperazines with high affinity and selectivity for the dopamine D3 receptor,  5  (3): [10.1016/0960-894X(95)00011-H]

50. Liao Y, Venhuis BJ, Rodenhuis N, Timmerman W, Wikström H, Meier E, Bartoszyk GD, Böttcher H, Seyfried CA, Sundell S..  (1999)  New (sulfonyloxy)piperazinyldibenzazepines as potential atypical antipsychotics: chemistry and pharmacological evaluation.,  42  (12): [PMID:10377229] [10.1021/jm991005d]

51. Cascio G, Manghisi E, Fregnan G..  (1989)  5-Piperazinylalkyl-2(3H)-oxazolones with neuroleptic activity.,  32  (10): [PMID:2571727] [10.1021/jm00130a003]

52. Thurkauf A, Hutchison A, Peterson J, Cornfield L, Meade R, Huston K, Harris K, Ross PC, Gerber K, Ramabhadran TV..  (1995)  2-Phenyl-4-(aminomethyl)imidazoles as potential antipsychotic agents. Synthesis and dopamine D2 receptor binding.,  38  (12): [PMID:7783157] [10.1021/jm00012a026]

53. Rupard JH, de Paulis T, Janowsky A, Smith HE..  (1989)  Sterically hindered 5,11-dicarbo analogues of clozapine as potential chiral antipsychotic agents.,  32  (10): [PMID:2571728] [10.1021/jm00130a006]

54. Tsai Y, Dukat M, Slassi A, MacLean N, Demchyshyn L, Savage JE, Roth BL, Hufesein S, Lee M, Glennon RA..  (2000)  N1-(Benzenesulfonyl)tryptamines as novel 5-HT6 antagonists.,  10  (20): [PMID:11055342] [10.1016/s0960-894x(00)00453-4]

55. Hrib NJ, Jurcak JG, Burgher KL, Conway PG, Hartman HB, Kerman LL, Roehr JE, Woods AT..  (1994)  Benzisoxazole- and benzisothiazole-3-carboxamides as potential atypical antipsychotic agents.,  37  (15): [PMID:7914536] [10.1021/jm00041a009]

56. Feenstra RW, de Moes J, Hofma JJ, Kling H, Kuipers W, Long SK, Tulp MT, van der Heyden JA, Kruse CG..  (2001)  New 1-aryl-4-(biarylmethylene)piperazines as potential atypical antipsychotics sharing dopamine D(2)-receptor and serotonin 5-HT(1A)-receptor affinities.,  11  (17): [PMID:11527728] [10.1016/s0960-894x(01)00425-5]

57. Chakrabarti JK, Hotten TM, Pullar IA, Steggles DJ..  (1989)  Synthesis and pharmacological evaluation of CNS activities of [1,2,3]triazolo[4,5-b][1,5]-, imidazolo[4,5-b][1,5]-, and pyrido[2,3-b][1,5]benzodiazepines. 10-Piperazinyl-4H-1,2,3-triazolo[4,5-b][1,5]benzodiazepines with neuroleptic activity.,  32  (10): [PMID:2571731] [10.1021/jm00130a025]

58. Rowley M, Collins I, Broughton HB, Davey WB, Baker R, Emms F, Marwood R, Patel S, Patel S, Ragan CI, Freedman SB, Ball R, Leeson PD..  (1997)  4-Heterocyclylpiperidines as selective high-affinity ligands at the human dopamine D4 receptor.,  40  (15): [PMID:9240352] [10.1021/jm970111h]

59. TenBrink RE, Bergh CL, Duncan JN, Harris DW, Huff RM, Lahti RA, Lawson CF, Lutzke BS, Martin IJ, Rees SA, Schlachter SK, Sih JC, Smith MW..  (1996)  (S)-(-)-4-[4-[2-(isochroman-1-yl)ethyl]-piperazin-1-yl] benzenesulfonamide, a selective dopamine D4 antagonist.,  39  (13): [PMID:8691438] [10.1021/jm960084f]

60. Lombardo F, Shalaeva MY, Tupper KA, Gao F..  (2001)  ElogD(oct): a tool for lipophilicity determination in drug discovery. 2. Basic and neutral compounds.,  44  (15): [PMID:11448232] [10.1021/jm0100990]

61. Einsiedel J, Hübner H, Gmeiner P..  (2001)  Benzamide bioisosteres incorporating dihydroheteroazole substructures: EPC synthesis and SAR leading to a selective dopamine D4 receptor partial agonist (FAUC 179).,  11  (18): [PMID:11549463] [10.1016/s0960-894x(01)00484-x]

62. Norman MH, Rigdon GC, Navas F, Cooper BR..  (1994)  Cyclic benzamides as mixed dopamine D2/serotonin 5-HT2 receptor antagonists: potential atypical antipsychotic agents.,  37  (16): [PMID:7914539] [10.1021/jm00042a008]

63. Chakrabarti JK, Hotten TM, Pullar IA, Type NC..  (1989)  Synthesis and pharmacological evaluation of a series of 4-piperazinylpyrazolo[3,4-b]- and -[4,3-b][1,5]benzodiazepines as potential anxiolytics.,  32  (12): [PMID:2573732] [10.1021/jm00132a012]

64. Yoshida F, Topliss JG..  (2000)  QSAR model for drug human oral bioavailability.,  43  (13): [PMID:10891117] [10.1021/jm0000564]

65. Unangst PC, Capiris T, Connor DT, Heffner TG, MacKenzie RG, Miller SR, Pugsley TA, Wise LD..  (1997)  Chromeno[3,4-c]pyridin-5-ones: selective human dopamine D4 receptor antagonists as potential antipsychotic agents.,  40  (17): [PMID:9276014] [10.1021/jm970170v]

66. Löber S, Hübner H, Utz W, Gmeiner P..  (2001)  Rationally based efficacy tuning of selective dopamine d4 receptor ligands leading to the complete antagonist 2-[4-(4-chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine (FAUC 213).,  44  (17): [PMID:11495580] [10.1021/jm015522j]

67. Phillips ST, de Paulis T, Baron BM, Siegel BW, Seeman P, Van Tol HH, Guan HC, Smith HE..  (1994)  Binding of 5H-dibenzo[b,e][1,4]diazepine and chiral 5H-dibenzo[a,d]cycloheptene analogues of clozapine to dopamine and serotonin receptors.,  37  (17): [PMID:8064797] [10.1021/jm00043a008]

68. Unger SH, Chiang GH..  (1981)  Octanol-physiological buffer distribution coefficients of lipophilic amines by reversed-phase high-performance liquid chromatography and their correlation with biological activity.,  24  (3): [PMID:6167716] [10.1021/jm00135a006]

69. Carling RW, Moore KW, Moyes CR, Jones EA, Bonner K, Emms F, Marwood R, Patel S, Patel S, Fletcher AE, Beer M, Sohal B, Pike A, Leeson PD..  (1999)  1-(3-Cyanobenzylpiperidin-4-yl)-5-methyl-4-phenyl-1, 3-dihydroimidazol-2-one: a selective high-affinity antagonist for the human dopamine D(4) receptor with excellent selectivity over ion channels.,  42  (14): [PMID:10411491] [10.1021/jm991029k]

70. Hrib NJ, Jurcak JG, Bregna DE, Dunn RW, Geyer HM, Hartman HB, Roehr JE, Rogers KL, Rush DK, Szczepanik AM..  (1992)  3-[4-[1-(6-Fluorobenzo[b]thiophen-3-yl)-4-piperazinyl]butyl]- 2,5,5-trimethyl-4-thiazolidinone: a new atypical antipsychotic agent for the treatment of schizophrenia.,  35  (14): [PMID:1353116] [10.1021/jm00092a024]

71. Perrone R, Berardi F, Colabufo NA, Leopoldo M, Tortorella V..  (2000)  A structure-affinity relationship study on derivatives of N-[2-[4-(4-Chlorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide, a high-affinity and selective D(4) receptor ligand.,  43  (2): [PMID:10649982] [10.1021/jm991138z]

72. Ohmori J, Maeno K, Hidaka K, Nakato K, Matsumoto M, Tada S, Hattori H, Sakamoto S, Tsukamoto S, Usuda S, Mase T..  (1996)  Dopamine D3 and D4 receptor antagonists: synthesis and structure--activity relationships of (S)-(+)-N-(1-Benzyl-3-pyrrolidinyl)-5-chloro-4- [(cyclopropylcarbonyl) amino]-2-methoxybenzamide (YM-43611) and related compounds.,  39  (14): [PMID:8709107] [10.1021/jm9601720]

73. Bradley EK, Beroza P, Penzotti JE, Grootenhuis PD, Spellmeyer DC, Miller JL..  (2000)  A rapid computational method for lead evolution: description and application to alpha(1)-adrenergic antagonists.,  43  (14): [PMID:10893315] [10.1021/jm990578n]

74. Keserü GM..  (2003)  Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods.,  13  (16): [PMID:12873512] [10.1016/s0960-894x(03)00492-x]

75. Raviña E, Negreira J, Cid J, Masaguer CF, Rosa E, Rivas ME, Fontenla JA, Loza MI, Tristán H, Cadavid MI, Sanz F, Lozoya E, Carotti A, Carrieri A..  (1999)  Conformationally constrained butyrophenones with mixed dopaminergic (D(2)) and serotoninergic (5-HT(2A), 5-HT(2C)) affinities: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo- and -thienocycloalkanones as putative atypical antipsychotics.,  42  (15): [PMID:10425088] [10.1021/jm981094e]

76. Glennon RA..  (2003)  Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7).,  46  (14): [PMID:12825922] [10.1021/jm030030n]

77. Balle T, Perregaard J, Ramirez MT, Larsen AK, Søby KK, Liljefors T, Andersen K..  (2003)  Synthesis and structure-affinity relationship investigations of 5-heteroaryl-substituted analogues of the antipsychotic sertindole. A new class of highly selective alpha(1) adrenoceptor antagonists.,  46  (2): [PMID:12519065] [10.1021/jm020938y]

78. Lombardo F, Obach RS, Shalaeva MY, Gao F..  (2002)  Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data.,  45  (13): [PMID:12061889] [10.1021/jm0200409]

79. Gudasheva TA, Voronina TA, Ostrovskaya RU, Zaitseva NI, Bondarenko NA, Briling VK, Asmakova LS, Rozantsev GG, Seredenin SB..  (1998)  Design of N-acylprolyltyrosine "tripeptoid" analogues of neurotensin as potential atypical antipsychotic agents.,  41  (3): [PMID:9464359] [10.1021/jm970217c]

80. Bolós J, Gubert S, Anglada L, Planas JM, Burgarolas C, Castelló JM, Sacristán A, Ortiz JA..  (1996)  7-[3-(1-piperidinyl)propoxy]chromenones as potential atypical antipsychotics.,  39  (15): [PMID:8709130] [10.1021/jm950894b]

81. Thurkauf A, Yuan J, Chen X, He XS, Wasley JW, Hutchison A, Woodruff KH, Meade R, Hoffman DC, Donovan H, Jones-Hertzog DK..  (1997)  2-Phenyl-4(5)-[[4-(pyrimidin-2-yl)piperazin-1-yl]methyl]imidazole. A highly selective antagonist at cloned human D4 receptors.,  40  (1): [PMID:9016321] [10.1021/jm960637m]

82. Mewshaw RE, Abreu ME, Silverman LS, Mathew RM, Tiffany CW, Bailey MA, Karbon EW, Ferkany JW, Kaiser C..  (1993)  Examination of the D2/5-HT2 affinity ratios of resolved 5,6,7,8,9,10-hexahydro-7,10-iminocyclohept[b]indoles: an enantioselective approach toward the design of potential atypical antipsychotics.,  36  (21): [PMID:7901415] [10.1021/jm00073a005]

83. Zhao H, Thurkauf A, He X, Hodgetts K, Zhang X, Rachwal S, Kover RX, Hutchison A, Peterson J, Kieltyka A, Brodbeck R, Primus R, Wasley JW..  (2002)  Indoline and piperazine containing derivatives as a novel class of mixed D(2)/D(4) receptor antagonists. Part 1: identification and structure-activity relationships.,  12  (21): [PMID:12372512] [10.1016/s0960-894x(02)00655-8]

84. Zhao H, He X, Thurkauf A, Hoffman D, Kieltyka A, Brodbeck R, Primus R, Wasley JW..  (2002)  Indoline and piperazine containing derivatives as a novel class of mixed D(2)/D(4) receptor antagonists. Part 2: asymmetric synthesis and biological evaluation.,  12  (21): [PMID:12372513] [10.1016/s0960-894x(02)00656-x]

85. Haubmann C, Hübner H, Gmeiner P..  (1999)  Piperidinylpyrroles: design, synthesis and binding properties of novel and selective dopamine D4 receptor ligands.,  9  (21): [PMID:10560741] [10.1016/s0960-894x(99)00540-5]

86. Birch AM, Bradley PA, Gill JC, Kerrigan F, Needham PL..  (1999)  N-Substituted (2,3-dihydro-1,4-benzodioxin-2-yl)methylamine derivatives as D(2) antagonists/5-HT(1A) partial agonists with potential as atypical antipsychotic agents.,  42  (17): [PMID:10464021] [10.1021/jm9910122]

87. Masaguer CF, Formoso E, Raviña E, Tristán H, Loza MI, Rivas E, Fontenla JA..  (1998)  Butyrophenone analogues in the carbazole series: synthesis and determination of affinities at D2 and 5-HT2A receptors.,  8  (24): [PMID:9934473] [10.1016/s0960-894x(98)00639-8]

88. Campiani G, Butini S, Gemma S, Nacci V, Fattorusso C, Catalanotti B, Giorgi G, Cagnotto A, Goegan M, Mennini T, Minetti P, Di Cesare MA, Mastroianni D, Scafetta N, Galletti B, Stasi MA, Castorina M, Pacifici L, Ghirardi O, Tinti O, Carminati P..  (2002)  Pyrrolo[1,3]benzothiazepine-based atypical antipsychotic agents. Synthesis, structure-activity relationship, molecular modeling, and biological studies.,  45  (2): [PMID:11784139] [10.1021/jm010982y]

89. Yevich JP, New JS, Smith DW, Lobeck WG, Catt JD, Minielli JL, Eison MS, Taylor DP, Riblet LA, Temple DL..  (1986)  Synthesis and biological evaluation of 1-(1,2-benzisothiazol-3-yl)- and (1,2-benzisoxazol-3-yl)piperazine derivatives as potential antipsychotic agents.,  29  (3): [PMID:2869146] [10.1021/jm00153a010]

90. Campiani G, Nacci V, Bechelli S, Ciani SM, Garofalo A, Fiorini I, Wikström H, de Boer P, Liao Y, Tepper PG, Cagnotto A, Mennini T..  (1998)  New antipsychotic agents with serotonin and dopamine antagonist properties based on a pyrrolo[2,1-b][1,3]benzothiazepine structure.,  41  (20): [PMID:9748351] [10.1021/jm9706832]

91. Sikazwe DM, Li S, Lyles-Eggleston M, Ablordeppey SY..  (2003)  The acute EPS of haloperidol may be unrelated to its metabolic transformation to BCPP+.,  13  (21): [PMID:14552778] [10.1016/j.bmcl.2003.07.015]

92. Cavalli A, Poluzzi E, De Ponti F, Recanatini M..  (2002)  Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers.,  45  (18): [PMID:12190308] [10.1021/jm0208875]

93. Warawa EJ, Migler BM, Ohnmacht CJ, Needles AL, Gatos GC, McLaren FM, Nelson CL, Kirkland KM..  (2001)  Behavioral approach to nondyskinetic dopamine antagonists: identification of seroquel.,  44  (3): [PMID:11462978] [10.1021/jm000242+]

94. Zhang X, Hodgetts K, Rachwal S, Zhao H, Wasley JW, Craven K, Brodbeck R, Kieltyka A, Hoffman D, Bacolod MD, Girard B, Tran J, Thurkauf A..  (2000)  trans-1-[(2-Phenylcyclopropyl)methyl]-4-arylpiperazines: mixed dopamine D(2)/D(4) receptor antagonists as potential antipsychotic agents.,  43  (21): [PMID:11052797] [10.1021/jm990562x]

95. Unangst PC, Capiris T, Connor DT, Doubleday R, Heffner TG, MacKenzie RG, Miller SR, Pugsley TA, Wise LD..  (1997)  (Aryloxy)alkylamines as selective human dopamine D4 receptor antagonists: potential antipsychotic agents.,  40  (25): [PMID:9406594] [10.1021/jm970422s]

96. Hrib NJ, Jurcak JG, Bregna DE, Burgher KL, Hartman HB, Kafka S, Kerman LL, Kongsamut S, Roehr JE, Szewczak MR, Woods-Kettelberger AT, Corbett R..  (1996)  Structure-activity relationships of a series of novel (piperazinylbutyl)thiazolidinone antipsychotic agents related to 3-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2,5,5- trimethyl-4-thiazolidinone maleate.,  39  (20): [PMID:8831770] [10.1021/jm960268u]

97. Liao Y, DeBoer P, Meier E, Wikström H..  (1997)  Synthesis and pharmacological evaluation of triflate-substituted analogues of clozapine: identification of a novel atypical neuroleptic.,  40  (25): [PMID:9406603] [10.1021/jm9704457]

98. Scott MK, Baxter EW, Bennett DJ, Boyd RE, Blum PS, Codd EE, Kukla MJ, Malloy E, Maryanoff BE, Maryanoff CA..  (1995)  Piperazinylalkyl heterocycles as potential antipsychotic agents.,  38  (21): [PMID:7473547] [10.1021/jm00021a009]

99. Reitz AB, Baxter EW, Bennett DJ, Codd EE, Jordan AD, Malloy EA, Maryanoff BE, McDonnell ME, Ortegon ME, Renzi MJ..  (1995)  N-aryl-N'-benzylpiperazines as potential antipsychotic agents.,  38  (21): [PMID:7473548] [10.1021/jm00021a010]

100. Varady J, Wu X, Fang X, Min J, Hu Z, Levant B, Wang S..  (2003)  Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor: discovery of novel and potent D3 ligands through a hybrid pharmacophore- and structure-based database searching approach.,  46  (21): [PMID:14521403] [10.1021/jm030085p]

101. Bøgesø KP, Arnt J, Frederiksen K, Hansen HO, Hyttel J, Pedersen H..  (1995)  Enhanced D1 affinity in a series of piperazine ring substituted 1-piperazino-3-arylindans with potential atypical antipsychotic activity.,  38  (22): [PMID:7473566] [10.1021/jm00022a004]

102. Yevich JP, New JS, Lobeck WG, Dextraze P, Bernstein E, Taylor DP, Yocca FD, Eison MS, Temple DL..  (1992)  Synthesis and biological characterization of alpha-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazinebutanol and analogues as potential atypical antipsychotic agents.,  35  (24): [PMID:1361578] [10.1021/jm00102a002]

103. Hübner H, Kraxner J, Gmeiner P..  (2000)  Cyanoindole derivatives as highly selective dopamine D(4) receptor partial agonists: solid-phase synthesis, binding assays, and functional experiments.,  43  (23): [PMID:11087581] [10.1021/jm0009989]

104. DeWald HA, Beeson NW, Hershenson FM, Wise LD, Downs DA, Heffner TG, Coughenour LL, Pugsley TA..  (1988)  Synthesis and potential antipsychotic activity of 1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidines.,  31  (2): [PMID:2892936] [10.1021/jm00397a032]

105. Wright WB, Greenblatt EN, Day IP, Quinones NQ, Hardy RA..  (1980)  Derivatives of 11-(1-piperazinyl)-5H-pyrrolo[2,1-c][1,4]benzodiazepine as central nervous system agents.,  23  (4): [PMID:6103960] [10.1021/jm00178a020]

106. Asproni B, Pau A, Bitti M, Melosu M, Cerri R, Dazzi L, Seu E, Maciocco E, Sanna E, Busonero F, Talani G, Pusceddu L, Altomare C, Trapani G, Biggio G..  (2002)  Synthesis and pharmacological evaluation of 1-[(1,2-diphenyl-1H-4-imidazolyl)methyl]-4-phenylpiperazines with clozapine-like mixed activities at dopamine D(2), serotonin, and GABA(A) receptors.,  45  (21): [PMID:12361392] [10.1021/jm020848t]

107. Raviña E, Casariego I, Masaguer CF, Fontenla JA, Montenegro GY, Rivas ME, Loza MI, Enguix MJ, Villazon M, Cadavid MI, Demontis GC..  (2000)  Conformationally constrained butyrophenones with affinity for dopamine (D(1), D(2), D(4)) and serotonin (5-HT(2A), 5-HT(2B), 5-HT(2C)) receptors: synthesis of aminomethylbenzo[b]furanones and their evaluation as antipsychotics.,  43  (24): [PMID:11101359] [10.1021/jm0009890]

108. Norman MH, Navas F, Thompson JB, Rigdon GC..  (1996)  Synthesis and evaluation of heterocyclic carboxamides as potential antipsychotic agents.,  39  (24): [PMID:8941382] [10.1021/jm9603375]

109. Perrone R, Berardi F, Colabufo NA, Leopoldo M, Tortorella V..  (1998)  N-[2-[4-(4-Chlorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide: a potent and selective dopamine D4 ligand.,  41  (24): [PMID:9822559] [10.1021/jm981041x]

110. Thurkauf A, Yuan J, Chen X, Wasley JW, Meade R, Woodruff KH, Huston K, Ross PC..  (1995)  1-Phenyl-3-(aminomethyl)pyrroles as potential antipsychotic agents. Synthesis and dopamine receptor binding.,  38  (25): [PMID:8523409] [10.1021/jm00025a013]

111. Rowley M, Bristow LJ, Hutson PH..  (2001)  Current and novel approaches to the drug treatment of schizophrenia.,  44  (4): [PMID:11170639] [10.1021/jm0002432]

112. Timmermans PB, de Jonge A, Thoolen MJ, Wilffert B, Batink H, van Zwieten PA..  (1984)  Quantitative relationships between alpha-adrenergic activity and binding affinity of alpha-adrenoceptor agonists and antagonists.,  27  (4): [PMID:6142954] [10.1021/jm00370a011]

113. Lyles-Eggleston M, Altundas R, Xia J, Sikazwe DM, Fan P, Yang Q, Li S, Zhang W, Zhu X, Schmidt AW, Vanase-Frawley M, Shrihkande A, Villalobos A, Borne RF, Ablordeppey SY..  (2004)  Design, synthesis, and evaluation of metabolism-based analogues of haloperidol incapable of forming MPP+-like species.,  47  (3): [PMID:14736232] [10.1021/jm0301033]

114. Liégeois JF, Eyrolles L, Ellenbroek BA, Lejeune C, Carato P, Bruhwyler J, Géczy J, Damas J, Delarge J..  (2002)  New pyridobenzodiazepine derivatives: modifications of the basic side chain differentially modulate binding to dopamine (D(4.2), D(2L)) and serotonin (5-HT(2A)) receptors.,  45  (23): [PMID:12408724] [10.1021/jm0104825]

115. Liégeois JF, Rogister FA, Bruhwyler J, Damas J, Nguyen TP, Inarejos MO, Chleide EM, Mercier MG, Delarge JE..  (1994)  Pyridobenzoxazepine and pyridobenzothiazepine derivatives as potential central nervous system agents: synthesis and neurochemical study.,  37  (4): [PMID:7907148] [10.1021/jm00030a011]

116. Bolós J, Anglada L, Gubert S, Planas JM, Agut J, Príncep M, De la Fuente N, Sacristán A, Ortiz JA..  (1998)  7-[3-(1-piperidinyl)propoxy]chromenones as potential atypical antipsychotics. 2. Pharmacological profile of 7-[3-[4-(6-fluoro-1, 2-benzisoxazol-3-yl)-piperidin-1-yl]propoxy]-3-(hydroxymeth yl)chromen -4-one (abaperidone, FI-8602).,  41  (27): [PMID:9876110] [10.1021/jm9810396]

117. Scott MK, Martin GE, DiStefano DL, Fedde CL, Kukla MJ, Barrett DL, Baldy WJ, Elgin RJ, Kesslick JM, Mathiasen JR..  (1992)  Pyrrole mannich bases as potential antipsychotic agents.,  35  (3): [PMID:1346653] [10.1021/jm00081a018]

118. López-Rodríguez ML, Porras E, Morcillo MJ, Benhamú B, Soto LJ, Lavandera JL, Ramos JA, Olivella M, Campillo M, Pardo L..  (2003)  Optimization of the pharmacophore model for 5-HT7R antagonism. Design and synthesis of new naphtholactam and naphthosultam derivatives.,  46  (26): [PMID:14667218] [10.1021/jm030841r]

119. Leopoldo M, Berardi F, Colabufo NA, De Giorgio P, Lacivita E, Perrone R, Tortorella V..  (2002)  Structure-affinity relationship study on N-[4-(4-arylpiperazin-1-yl)butyl]arylcarboxamides as potent and selective dopamine D(3) receptor ligands.,  45  (26): [PMID:12477356] [10.1021/jm020952a]

120. Caro Y, Torrado M, Masaguer CF, Raviña E, Padín F, Brea J, Loza MI..  (2004)  Chemoenzymatic synthesis and binding affinity of novel (R)- and (S)-3-aminomethyl-1-tetralones, potential atypical antipsychotics.,  14  (3): [PMID:14741248] [10.1016/j.bmcl.2003.11.064]

121. Wise LD, Pattison IC, Butler DE, DeWald HA, Lewis EP, Lobbestael SJ, Nordin IC, Poschel BP, Coughenour LL..  (1985)  1-[3-(Diarylamino)propyl]piperidines and related compounds, potential antipsychotic agents with low cataleptogenic profiles.,  28  (5): [PMID:2859371] [10.1021/jm50001a013]

122. New JS, Yevich JP, Temple DL, New KB, Gross SM, Schlemmer RF, Eison MS, Taylor DP, Riblet LA..  (1988)  Atypical antipsychotic agents: patterns of activity in a series of 3-substituted 2-pyridinyl-1-piperazine derivatives.,  31  (3): [PMID:2894466] [10.1021/jm00398a021]

123. Löber S, Aboul-Fadl T, Hübner H, Gmeiner P..  (2002)  Di- and trisubstituted pyrazolo[1,5-a]pyridine derivatives: synthesis, dopamine receptor binding and ligand efficacy.,  12  (4): [PMID:11844688] [10.1016/s0960-894x(01)00814-9]

124. Glennon RA, Salley JJ, Steinsland OS, Nelson S..  (1981)  Synthesis and evaluation of novel alkylpiperazines as potential dopamine antagonists.,  24  (6): [PMID:7252977] [10.1021/jm00138a007]

125. Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C..  (2003)  Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist.,  13  (4): [PMID:12639562] [10.1016/s0960-894x(02)01056-9]

126. Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI..  (2002)  New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones.,  45  (1): [PMID:11754579] [10.1021/jm011014y]

127. Phillips ST, de Paulis T, Neergaard JR, Baron BM, Siegel BW, Seeman P, Van Tol HH, Guan HC, Smith HE..  (1995)  Binding of 5H-dibenzo[a,d]cycloheptene and dibenz[b,f]oxepin analogues of clozapine to dopamine and serotonin receptors.,  38  (4): [PMID:7861418] [10.1021/jm00004a016]

128. Sanner MA, Chappie TA, Dunaiskis AR, Fliri AF, Desai KA, Zorn SH, Jackson ER, Johnson CG, Morrone JM, Seymour PA, Majchrzak MJ, Faraci WS, Collins JL, Duignan DB, Prete Di CC, Lee JS, Trozzi A..  (1998)  Synthesis, SAR and pharmacology of CP-293,019: a potent, selective dopamine D4 receptor antagonist.,  8  (7): [PMID:9871530] [10.1016/s0960-894x(98)00108-5]

129. Davis DA, de Paulis T, Janowsky A, Smith HE..  (1990)  Chloro-substituted, sterically hindered 5,11-dicarbo analogues of clozapine as potential chiral antipsychotic agents.,  33  (2): [PMID:1967652] [10.1021/jm00164a053]

130. Einsiedel J, Hübner H, Gmeiner P..  (2003)  Cyclic amidines as benzamide bioisosteres: EPC synthesis and SAR studies leading to the selective dopamine D4 receptor agonist FAUC 312.,  13  (5): [PMID:12617906] [10.1016/s0960-894x(03)00004-0]

131. Harris TW, Smith HE, Mobley PL, Manier DH, Sulser F..  (1982)  Affinity of 10-(4-methylpiperazino)dibenz[b,f]oxepins for clozapine and spiroperidol binding sites in rat brain.,  25  (7): [PMID:7108902] [10.1021/jm00349a018]

132. Chakrabarti JK, Horsman L, Hotten TM, Pullar IA, Tupper DE, Wright FC..  (1980)  4-Piperazinyl-10H-thieno[2,3-b][1,5]benzodiazepines as potential neuroleptics.,  23  (8): [PMID:6105216] [10.1021/jm00182a013]

133. Chakrabarti JK, Fairhurst J, Gutteridge NJ, Horsman L, Pullar IA, Smith CW, Steggles DJ, Tupper DE, Wright FC..  (1980)  10-Piperazinyl-4H-theino[3,2-b][1,5]- and -[3,4-b][1,5]benzodiazepines as potential neuroleptics.,  23  (8): [PMID:6105217] [10.1021/jm00182a014]

134. Tupper DE, Pullar IA, Clemens JA, Fairhurst J, Risius FC, Timms GH, Wedley S..  (1993)  Synthesis and dopamine antagonist activity of 2-thioether derivatives of the ergoline ring system.,  36  (7): [PMID:8096548] [10.1021/jm00059a017]

135. Masaguer CF, Ravina E, Loza I, Fontenla J.  (1997)  New cyclic butyrophenone derivatives in the indole series as potential atypical antipsychotics. A simple and practical synthesis of 6-aminomethyl-tetrahydroindol-4-ones and their affinites for D2 and 5-HT2A receptors,  7  (7): [10.1016/S0960-894X(97)00131-5]

136. Wohnsland F, Faller B..  (2001)  High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes.,  44  (6): [PMID:11300874] [10.1021/jm001020e]

137. Ellefson CR, Prodan KA, Brougham LR, Miller A..  (1980)  Synthesis of 8-aryltetrahydroisoquinolines as dopamine antagonists and evaluation for potential neuroleptic activity.,  23  (9): [PMID:6106063] [10.1021/jm00183a003]

138. Campiani G, Butini S, Fattorusso C, Catalanotti B, Gemma S, Nacci V, Morelli E, Cagnotto A, Mereghetti I, Mennini T, Carli M, Minetti P, Di Cesare MA, Mastroianni D, Scafetta N, Galletti B, Stasi MA, Castorina M, Pacifici L, Vertechy M, Di Serio S, Ghirardi O, Tinti O, Carminati P..  (2004)  Pyrrolo[1,3]benzothiazepine-based serotonin and dopamine receptor antagonists. Molecular modeling, further structure-activity relationship studies, and identification of novel atypical antipsychotic agents.,  47  (1): [PMID:14695828] [10.1021/jm0309811]

139. Zaragoza F, Stephensen H, Peschke B, Rimvall K..  (2005)  2-(4-alkylpiperazin-1-yl)quinolines as a new class of imidazole-free histamine H3 receptor antagonists.,  48  (1): [PMID:15634025] [10.1021/jm040873u]

140. Holenz J, Mercè R, Díaz JL, Guitart X, Codony X, Dordal A, Romero G, Torrens A, Mas J, Andaluz B, Hernández S, Monroy X, Sánchez E, Hernández E, Pérez R, Cubí R, Sanfeliu O, Buschmann H..  (2005)  Medicinal chemistry driven approaches toward novel and selective serotonin 5-HT6 receptor ligands.,  48  (6): [PMID:15771424] [10.1021/jm049615n]

141. Rajamani R, Tounge BA, Li J, Reynolds CH..  (2005)  A two-state homology model of the hERG K+ channel: application to ligand binding.,  15  (6): [PMID:15745831] [10.1016/j.bmcl.2005.01.008]

142. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S..  (2004)  Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential.,  14  (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005]

143. Matulenko MA, Surber B, Fan L, Kolasa T, Nakane M, Terranova MA, Uchic ME, Miller LN, Chang R, Donnelly-Roberts DL, Namovic MT, Moreland RB, Brioni JD, Stewart AO..  (2004)  Synthesis and activity of 2-[4-(4-[3H]-2-cyanophenyl)piperazinyl]-N-(2,4,6-[3H]3-3-methylphenyl)acetamide: a selective dopamine D4 receptor agonist and radioligand.,  14  (20): [PMID:15380206] [10.1016/j.bmcl.2004.07.068]

144. Wang YH, Li Y, Li YH, Yang SL, Yang L..  (2005)  Modeling K(m) values using electrotopological state: substrates for cytochrome P450 3A4-mediated metabolism.,  15  (18): [PMID:15990295] [10.1016/j.bmcl.2005.06.015]

145. Alvarado M, Coelho A, Masaguer CF, Raviña E, Brea J, Padín JF, Loza MI..  (2005)  Synthesis and binding affinity of novel 3-aminoethyl-1-tetralones, potential atypical antipsychotics.,  15  (12): [PMID:15878662] [10.1016/j.bmcl.2005.04.022]

146. Campiani G, Butini S, Fattorusso C, Trotta F, Gemma S, Catalanotti B, Nacci V, Fiorini I, Cagnotto A, Mereghetti I, Mennini T, Minetti P, Di Cesare MA, Stasi MA, Di Serio S, Ghirardi O, Tinti O, Carminati P..  (2005)  Novel atypical antipsychotic agents: rational design, an efficient palladium-catalyzed route, and pharmacological studies.,  48  (6): [PMID:15771414] [10.1021/jm049629t]

147. Fernández J, Alonso JM, Andrés JI, Cid JM, Díaz A, Iturrino L, Gil P, Megens A, Sipido VK, Trabanco AA..  (2005)  Discovery of new tetracyclic tetrahydrofuran derivatives as potential broad-spectrum psychotropic agents.,  48  (6): [PMID:15771415] [10.1021/jm049632c]

148. Tobita M, Nishikawa T, Nagashima R..  (2005)  A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors.,  15  (11): [PMID:15911273] [10.1016/j.bmcl.2005.03.080]

149. Morphy R, Rankovic Z..  (2005)  Designed multiple ligands. An emerging drug discovery paradigm.,  48  (21): [PMID:16220969] [10.1021/jm058225d]

150. Minetti P, Tinti MO, Carminati P, Castorina M, Di Cesare MA, Di Serio S, Gallo G, Ghirardi O, Giorgi F, Giorgi L, Piersanti G, Bartoccini F, Tarzia G..  (2005)  2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization.,  48  (22): [PMID:16250647] [10.1021/jm058018d]

151. Ablordeppey SY, Lyles-Eggleston M, Bricker B, Zhang W, Zhu X, Goodman C, Roth BL..  (2006)  Evaluation of the eutomer of 4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one, {(+)-SYA 09}, a pyrrolidine analog of haloperidol.,  16  (12): [PMID:16621538] [10.1016/j.bmcl.2006.03.057]

152. Smits RA, Lim HD, Stegink B, Bakker RA, de Esch IJ, Leurs R..  (2006)  Characterization of the histamine H4 receptor binding site. Part 1. Synthesis and pharmacological evaluation of dibenzodiazepine derivatives.,  49  (15): [PMID:16854056] [10.1021/jm051008s]

153. Enguehard-Gueiffier C, Hübner H, El Hakmaoui A, Allouchi H, Gmeiner P, Argiolas A, Melis MR, Gueiffier A..  (2006)  2-[(4-phenylpiperazin-1-yl)methyl]imidazo(di)azines as selective D4-ligands. Induction of penile erection by 2-[4-(2-methoxyphenyl)piperazin-1-ylmethyl]imidazo[1,2-a]pyridine (PIP3EA), a potent and selective D4 partial agonist.,  49  (13): [PMID:16789750] [10.1021/jm060166w]

154. Kolasa T, Matulenko MA, Hakeem AA, Patel MV, Mortell K, Bhatia P, Henry R, Nakane M, Hsieh GC, Terranova MA, Uchic ME, Miller LN, Chang R, Donnelly-Roberts DL, Namovic MT, Hollingsworth PR, Martino B, El Kouhen O, Marsh KC, Wetter JM, Moreland RB, Brioni JD, Stewart AO..  (2006)  1-aryl-3-(4-pyridine-2-ylpiperazin-1-yl)propan-1-one oximes as potent dopamine D4 receptor agonists for the treatment of erectile dysfunction.,  49  (17): [PMID:16913699] [10.1021/jm060279f]

155. Sasikumar TK, Burnett DA, Zhang H, Smith-Torhan A, Fawzi A, Lachowicz JE..  (2006)  Hydrazides of clozapine: a new class of D1 dopamine receptor subtype selective antagonists.,  16  (17): [PMID:16809034] [10.1016/j.bmcl.2006.06.022]

156. Su J, Tang H, McKittrick BA, Burnett DA, Zhang H, Smith-Torhan A, Fawzi A, Lachowicz J..  (2006)  Modification of the clozapine structure by parallel synthesis.,  16  (17): [PMID:16806922] [10.1016/j.bmcl.2006.06.034]

157. Patel MV, Kolasa T, Mortell K, Matulenko MA, Hakeem AA, Rohde JJ, Nelson SL, Cowart MD, Nakane M, Miller LN, Uchic ME, Terranova MA, El-Kouhen OF, Donnelly-Roberts DL, Namovic MT, Hollingsworth PR, Chang R, Martino BR, Wetter JM, Marsh KC, Martin R, Darbyshire JF, Gintant G, Hsieh GC, Moreland RB, Sullivan JP, Brioni JD, Stewart AO..  (2006)  Discovery of 3-methyl-N-(1-oxy-3',4',5',6'-tetrahydro-2'H-[2,4'-bipyridine]-1'-ylmethyl)benzamide (ABT-670), an orally bioavailable dopamine D4 agonist for the treatment of erectile dysfunction.,  49  (25): [PMID:17149874] [10.1021/jm060662k]

158. Tejada FR, Nagy PI, Xu M, Wu C, Katz T, Dorsey J, Rieman M, Lawlor E, Warrier M, Messer WS..  (2006)  Design and synthesis of novel derivatives of the muscarinic agonist tetra(ethylene glycol)(3-methoxy-1,2,5-thiadiazol-4-yl) [3-(1-methyl-1,2,5,6-tetrahydropyrid-3-yl)-1,2,5-thiadiazol-4-yl] ether (CDD-0304): effects of structural modifications on the binding and activity at muscarinic receptor subtypes and chimeras.,  49  (25): [PMID:17149881] [10.1021/jm0606995]

159. Singleton DH, Boyd H, Steidl-Nichols JV, Deacon M, Groot MJ, Price D, Nettleton DO, Wallace NK, Troutman MD, Williams C, Boyd JG..  (2007)  Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel.,  50  (13): [PMID:17536794] [10.1021/jm0700565]

160. Wan H, Rehngren M, Giordanetto F, Bergström F, Tunek A..  (2007)  High-throughput screening of drug-brain tissue binding and in silico prediction for assessment of central nervous system drug delivery.,  50  (19): [PMID:17725338] [10.1021/jm070375w]

161. Lange JH, Reinders JH, Tolboom JT, Glennon JC, Coolen HK, Kruse CG..  (2007)  Principal component analysis differentiates the receptor binding profiles of three antipsychotic drug candidates from current antipsychotic drugs.,  50  (21): [PMID:17880057] [10.1021/jm070516u]

162. Tomić M, Ignjatović D, Tovilović G, Andrić D, Roglić G, Kostić-Rajacić S..  (2007)  Two new phenylpiperazines with atypical antipsychotic potential.,  17  (21): [PMID:17870534] [10.1016/j.bmcl.2007.08.066]

163. Barceló M, Raviña E, Masaguer CF, Domínguez E, Areias FM, Brea J, Loza MI..  (2007)  Synthesis and binding affinity of new pyrazole and isoxazole derivatives as potential atypical antipsychotics.,  17  (17): [PMID:17588750] [10.1016/j.bmcl.2007.06.045]

164. Moda TL, Montanari CA, Andricopulo AD..  (2007)  Hologram QSAR model for the prediction of human oral bioavailability.,  15  (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060]

165. Kornhuber J, Tripal P, Reichel M, Terfloth L, Bleich S, Wiltfang J, Gulbins E..  (2008)  Identification of new functional inhibitors of acid sphingomyelinase using a structure-property-activity relation model.,  51  (2): [PMID:18027916] [10.1021/jm070524a]

166. Zhang L, Yu J, Pan H, Hu P, Hao Y, Cai W, Zhu H, Yu AD, Xie X, Ma D, Yuan J..  (2007)  Small molecule regulators of autophagy identified by an image-based high-throughput screen.,  104  (48): [PMID:18024584] [10.1073/pnas.0709695104]

167. Kim SF, Huang AS, Snowman AM, Teuscher C, Snyder SH..  (2007)  From the Cover: Antipsychotic drug-induced weight gain mediated by histamine H1 receptor-linked activation of hypothalamic AMP-kinase.,  104  (9): [PMID:17360666] [10.1073/pnas.0611417104]

168. Wan H, Ahman M, Holmén AG..  (2009)  Relationship between brain tissue partitioning and microemulsion retention factors of CNS drugs.,  52  (6): [PMID:19256501] [10.1021/jm801441s]

169. Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P..  (2008)  Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.,  51  (19): [PMID:18788725] [10.1021/jm8003152]

170. Aranda R, Villalba K, Raviña E, Masaguer CF, Brea J, Areias F, Domínguez E, Selent J, López L, Sanz F, Pastor M, Loza MI..  (2008)  Synthesis, binding affinity, and molecular docking analysis of new benzofuranone derivatives as potential antipsychotics.,  51  (19): [PMID:18783204] [10.1021/jm800602w]

171. Jia L, Sun H..  (2008)  Support vector machines classification of hERG liabilities based on atom types.,  16  (11): [PMID:18448342] [10.1016/j.bmc.2008.04.028]

172. Ablordeppey SY, Altundas R, Bricker B, Zhu XY, Kumar EV, Jackson T, Khan A, Roth BL..  (2008)  Identification of a butyrophenone analog as a potential atypical antipsychotic agent: 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-(4-fluorophenyl)butan-1-one.,  16  (15): [PMID:18595716] [10.1016/j.bmc.2008.06.030]

173. Butini S, Gemma S, Campiani G, Franceschini S, Trotta F, Borriello M, Ceres N, Ros S, Coccone SS, Bernetti M, De Angelis M, Brindisi M, Nacci V, Fiorini I, Novellino E, Cagnotto A, Mennini T, Sandager-Nielsen K, Andreasen JT, Scheel-Kruger J, Mikkelsen JD, Fattorusso C..  (2009)  Discovery of a new class of potential multifunctional atypical antipsychotic agents targeting dopamine D3 and serotonin 5-HT1A and 5-HT2A receptors: design, synthesis, and effects on behavior.,  52  (1): [PMID:19072656] [10.1021/jm800689g]

174. Zajdel P, Subra G, Verdie P, Bojarski AJ, Duszyńska B, Basista K, Obniska J, Martinez J, Pawłowski M..  (2009)  The influence of an ethylene spacer on the 5-HT(1A) and 5-HT(2A) receptor affinity of arylpiperazine derivatives of amides with N-acylated amino acids and 3-differently substituted pyrrolidine-2,5-diones.,  44  (2): [PMID:18603331] [10.1016/j.ejmech.2008.05.021]

175. Randhawa P, Farasati NA, Huang Y..  (2007)  BK Virus replication in vitro: limited effect of drugs interfering with viral uptake and intracellular transport.,  51  (12): [PMID:17893158] [10.1128/aac.00843-07]

176. Jain KS, Bariwal JB, Kathiravan MK, Phoujdar MS, Sahne RS, Chauhan BS, Shah AK, Yadav MR..  (2008)  Recent advances in selective alpha1-adrenoreceptor antagonists as antihypertensive agents.,  16  (9): [PMID:18378462] [10.1016/j.bmc.2008.02.091]

177. von Coburg Y, Kottke T, Weizel L, Ligneau X, Stark H..  (2009)  Potential utility of histamine H3 receptor antagonist pharmacophore in antipsychotics.,  19  (2): [PMID:19091563] [10.1016/j.bmcl.2008.09.012]

178. Zachariae U, Giordanetto F, Leach AG..  (2009)  Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.,  52  (14): [PMID:19534531] [10.1021/jm900002x]

179. Bali A, Malhotra S, Dhir H, Kumar A, Sharma A..  (2009)  Synthesis and evaluation of 1-(quinoliloxypropyl)-4-aryl piperazines for atypical antipsychotic effect.,  19  (11): [PMID:19398330] [10.1016/j.bmcl.2009.04.019]

180. Ermondi G, Visentin S, Caron G..  (2009)  GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: the case of hERG K+ channel blockers.,  44  (5): [PMID:19110341] [10.1016/j.ejmech.2008.11.009]

181. Varma MV, Feng B, Obach RS, Troutman MD, Chupka J, Miller HR, El-Kattan A..  (2009)  Physicochemical determinants of human renal clearance.,  52  (15): [PMID:19445515] [10.1021/jm900403j]

182. Linz S, Müller J, Hübner H, Gmeiner P, Troschütz R..  (2009)  Design, synthesis and dopamine D4 receptor binding activities of new N-heteroaromatic 5/6-ring Mannich bases.,  17  (13): [PMID:19481941] [10.1016/j.bmc.2009.05.015]

183. Carro L, Raviña E, Domínguez E, Brea J, Loza MI, Masaguer CF..  (2009)  Synthesis and binding affinity of potential atypical antipsychotics with the tetrahydroquinazolinone motif.,  19  (21): [PMID:19796944] [10.1016/j.bmcl.2009.09.041]

184. Varma MV, Obach RS, Rotter C, Miller HR, Chang G, Steyn SJ, El-Kattan A, Troutman MD..  (2010)  Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination.,  53  (3): [PMID:20070106] [10.1021/jm901371v]

185. Neves G, Menegatti R, Antonio CB, Grazziottin LR, Vieira RO, Rates SM, Noël F, Barreiro EJ, Fraga CA..  (2010)  Searching for multi-target antipsychotics: Discovery of orally active heterocyclic N-phenylpiperazine ligands of D2-like and 5-HT1A receptors.,  18  (5): [PMID:20153652] [10.1016/j.bmc.2010.01.040]

186. Vischer HF, Hulshof JW, Hulscher S, Fratantoni SA, Verheij MH, Victorina J, Smit MJ, de Esch IJ, Leurs R..  (2010)  Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28.,  18  (2): [PMID:20031418] [10.1016/j.bmc.2009.11.060]

187. Sui X, Sun J, Li H, Wang Y, Liu J, Liu X, Zhang W, Chen L, He Z..  (2009)  Prediction of volume of distribution values in human using immobilized artificial membrane partitioning coefficients, the fraction of compound ionized and plasma protein binding data.,  44  (11): [PMID:19586686] [10.1016/j.ejmech.2009.06.004]

188. Kurczab R, Nowak M, Chilmonczyk Z, Sylte I, Bojarski AJ..  (2010)  The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT(7)R antagonists.,  20  (8): [PMID:20346662] [10.1016/j.bmcl.2010.03.012]

189. Nahrstedt A, Butterweck V..  (2010)  Lessons learned from herbal medicinal products: the example of St. John's Wort (perpendicular).,  73  (5): [PMID:20408551] [10.1021/np1000329]

190. Höfgen N, Stange H, Schindler R, Lankau HJ, Grunwald C, Langen B, Egerland U, Tremmel P, Pangalos MN, Marquis KL, Hage T, Harrison BL, Malamas MS, Brandon NJ, Kronbach T..  (2010)  Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors.,  53  (11): [PMID:20450197] [10.1021/jm1002793]

191. Butini S, Campiani G, Franceschini S, Trotta F, Kumar V, Guarino E, Borrelli G, Fiorini I, Novellino E, Fattorusso C, Persico M, Orteca N, Sandager-Nielsen K, Jacobsen TA, Madsen K, Scheel-Kruger J, Gemma S..  (2010)  Discovery of bishomo(hetero)arylpiperazines as novel multifunctional ligands targeting dopamine D(3) and serotonin 5-HT(1A) and 5-HT(2A) receptors.,  53  (12): [PMID:20481570] [10.1021/jm100294b]

192. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

193. MacDonald ML, Lamerdin J, Owens S, Keon BH, Bilter GK, Shang Z, Huang Z, Yu H, Dias J, Minami T, Michnick SW, Westwick JK..  (2006)  Identifying off-target effects and hidden phenotypes of drugs in human cells.,  2  (6): [PMID:16680159] [10.1038/nchembio790]

194. Gozalbes R, Pineda-Lucena A..  (2010)  QSAR-based solubility model for drug-like compounds.,  18  (19): [PMID:20810286] [10.1016/j.bmc.2010.08.003]

195. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

196. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

197. Alelyunas YW, Empfield JR, McCarthy D, Spreen RC, Bui K, Pelosi-Kilby L, Shen C..  (2010)  Experimental solubility profiling of marketed CNS drugs, exploring solubility limit of CNS discovery candidate.,  20  (24): [PMID:21055935] [10.1016/j.bmcl.2010.10.068]

198. PubChem BioAssay data set, 

199. PubChem BioAssay data set, 

200. PubChem BioAssay data set, 

201. PubChem BioAssay data set, 

202. PubChem BioAssay data set, 

203. PubChem BioAssay data set, 

204. PubChem BioAssay data set, 

205. PubChem BioAssay data set, 

206. PubChem BioAssay data set, 

207. PubChem BioAssay data set, 

208. Obach RS, Lombardo F, Waters NJ..  (2008)  Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.,  36  (7): [PMID:18426954] [10.1124/dmd.108.020479]

209. Liu H, Altenbach RJ, Carr TL, Chandran P, Hsieh GC, Lewis LG, Manelli AM, Milicic I, Marsh KC, Miller TR, Strakhova MI, Vortherms TA, Wakefield BD, Wetter JM, Witte DG, Honore P, Esbenshade TA, Brioni JD, Cowart MD..  (2008)  cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain responses against carrageenan-induced hyperalgesia.,  51  (22): [PMID:18983139] [10.1021/jm8007618]

210. Pelletier DJ, Gehlhaar D, Tilloy-Ellul A, Johnson TO, Greene N..  (2007)  Evaluation of a published in silico model and construction of a novel Bayesian model for predicting phospholipidosis inducing potential.,  47  (1): [PMID:17428028] [10.1021/ci6004542]

211. Cerep in vitro phospholipidosis assay data, 

212. Hayashi S, Nakata E, Morita A, Mizuno K, Yamamura K, Kato A, Ohashi K..  (2010)  Discovery of {1-[4-(2-{hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl}-1H-benzimidazol-1-yl)piperidin-1-yl]cyclooctyl}methanol, systemically potent novel non-peptide agonist of nociceptin/orphanin FQ receptor as analgesic for the treatment of neuropathic pain: design, synthesis, and structure-activity relationships.,  18  (21): [PMID:20875743] [10.1016/j.bmc.2010.07.034]

213. Sinha N, Sen S..  (2011)  Predicting hERG activities of compounds from their 3D structures: development and evaluation of a global descriptors based QSAR model.,  46  (2): [PMID:21185626] [10.1016/j.ejmech.2010.11.042]

214. Lowe R, Glen RC, Mitchell JB..  (2010)  Predicting phospholipidosis using machine learning.,  7  (5): [PMID:20799726] [10.1021/mp100103e]

215. Greene N, Fisk L, Naven RT, Note RR, Patel ML, Pelletier DJ..  (2010)  Developing structure-activity relationships for the prediction of hepatotoxicity.,  23  (7): [PMID:20553011] [10.1021/tx1000865]

216. Ekins S, Williams AJ, Xu JJ..  (2010)  A predictive ligand-based Bayesian model for human drug-induced liver injury.,  38  (12): [PMID:20843939] [10.1124/dmd.110.035113]

217. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]

218. Matthews EJ, Kruhlak NL, Weaver JL, Benz RD, Contrera JF..  (2004)  Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling.,  1  (4): [PMID:16472241] [10.2174/1570163043334794]

219. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

220. Unpublished dataset, 

221. PubChem BioAssay data set, 

222. Tresadern G, Bartolome JM, Macdonald GJ, Langlois X..  (2011)  Molecular properties affecting fast dissociation from the D2 receptor.,  19  (7): [PMID:21421319] [10.1016/j.bmc.2011.02.033]

223. Krogsgaard-Larsen N, Jensen AA, Kehler J..  (2010)  Novel 7-phenylsulfanyl-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indoles as dual serotonin 5-HT2C and 5-HT6 receptor ligands.,  20  (18): [PMID:20719507] [10.1016/j.bmcl.2010.07.105]

224. Słowiński T, Stefanowicz J, Dawidowski M, Kleps J, Czuczwar S, Andres-Mach M, Łuszczki JJ, Nowak G, Stachowicz K, Szewczyk B, Sławińska A, Mazurek AP, Mazurek A, Pluciński F, Wolska I, Herold F..  (2011)  Synthesis and biological investigation of potential atypical antipsychotics with a tropane core. Part 1.,  46  (9): [PMID:21816515] [10.1016/j.ejmech.2011.07.022]

225. PubChem BioAssay data set, 

226. PubChem BioAssay data set, 

227. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

228. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

229. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

230. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

231. Chen M, Vijay V, Shi Q, Liu Z, Fang H, Tong W..  (2011)  FDA-approved drug labeling for the study of drug-induced liver injury.,  16  (15-16): [PMID:21624500] [10.1016/j.drudis.2011.05.007]

232. Liu Z, Shi Q, Ding D, Kelly R, Fang H, Tong W..  (2011)  Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).,  7  (12): [PMID:22194678] [10.1371/journal.pcbi.1002310]

233. Malamas MS, Ni Y, Erdei J, Stange H, Schindler R, Lankau HJ, Grunwald C, Fan KY, Parris K, Langen B, Egerland U, Hage T, Marquis KL, Grauer S, Brennan J, Navarra R, Graf R, Harrison BL, Robichaud A, Kronbach T, Pangalos MN, Hoefgen N, Brandon NJ..  (2011)  Highly potent, selective, and orally active phosphodiesterase 10A inhibitors.,  54  (21): [PMID:21988093] [10.1021/jm2009138]

234. Kumar S, Wahi AK, Singh R..  (2011)  Synthesis, computational studies and preliminary pharmacological evaluation of 2-[4-(aryl substituted) piperazin-1-yl] N, N-diphenylacetamides as potential antipsychotics.,  46  (9): [PMID:21824691] [10.1016/j.ejmech.2011.07.028]

235. Istyastono EP, Nijmeijer S, Lim HD, van de Stolpe A, Roumen L, Kooistra AJ, Vischer HF, de Esch IJ, Leurs R, de Graaf C..  (2011)  Molecular determinants of ligand binding modes in the histamine H(4) receptor: linking ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) models to in silico guided receptor mutagenesis studies.,  54  (23): [PMID:22003888] [10.1021/jm201042n]

236. Peprah K, Zhu XY, Eyunni SV, Setola V, Roth BL, Ablordeppey SY..  (2012)  Multi-receptor drug design: Haloperidol as a scaffold for the design and synthesis of atypical antipsychotic agents.,  20  (3): [PMID:22245230] [10.1016/j.bmc.2011.12.019]

237. Fischer H, Atzpodien EA, Csato M, Doessegger L, Lenz B, Schmitt G, Singer T..  (2012)  In silico assay for assessing phospholipidosis potential of small druglike molecules: training, validation, and refinement using several data sets.,  55  (1): [PMID:22122484] [10.1021/jm201082a]

238. Zajdel P, Marciniec K, Maślankiewicz A, Satała G, Duszyńska B, Bojarski AJ, Partyka A, Jastrzębska-Więsek M, Wróbel D, Wesołowska A, Pawłowski M..  (2012)  Quinoline- and isoquinoline-sulfonamide derivatives of LCAP as potent CNS multi-receptor-5-HT1A/5-HT2A/5-HT7 and D2/D3/D4-agents: the synthesis and pharmacological evaluation.,  20  (4): [PMID:22277589] [10.1016/j.bmc.2011.12.039]

239. McRobb FM, Crosby IT, Yuriev E, Lane JR, Capuano B..  (2012)  Homobivalent ligands of the atypical antipsychotic clozapine: design, synthesis, and pharmacological evaluation.,  55  (4): [PMID:22243698] [10.1021/jm201420s]

240. Liégeois JF, Deville M, Dilly S, Lamy C, Mangin F, Résimont M, Tarazi FI..  (2012)  New pyridobenzoxazepine derivatives derived from 5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine (JL13): chemical synthesis and pharmacological evaluation.,  55  (4): [PMID:22268448] [10.1021/jm2013419]

241. Malamas MS, Stange H, Schindler R, Lankau HJ, Grunwald C, Langen B, Egerland U, Hage T, Ni Y, Erdei J, Fan KY, Parris K, Marquis KL, Grauer S, Brennan J, Navarra R, Graf R, Harrison BL, Robichaud A, Kronbach T, Pangalos MN, Brandon NJ, Hoefgen N..  (2012)  Novel triazines as potent and selective phosphodiesterase 10A inhibitors.,  22  (18): [PMID:22902656] [10.1016/j.bmcl.2012.07.076]

242. Sakatis MZ, Reese MJ, Harrell AW, Taylor MA, Baines IA, Chen L, Bloomer JC, Yang EY, Ellens HM, Ambroso JL, Lovatt CA, Ayrton AD, Clarke SE..  (2012)  Preclinical strategy to reduce clinical hepatotoxicity using in vitro bioactivation data for >200 compounds.,  25  (10): [PMID:22931300] [10.1021/tx300075j]

243. Boulton DW, DeVane CL, Liston HL, Markowitz JS..  (2002)  In vitro P-glycoprotein affinity for atypical and conventional antipsychotics.,  71  (1): [PMID:12031686] [10.1016/s0024-3205(02)01680-6]

244. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

245. Berlin M, Boyce CW, Ruiz Mde L..  (2011)  Histamine H3 receptor as a drug discovery target.,  54  (1): [PMID:21062081] [10.1021/jm100064d]

246. Hajjo R, Setola V, Roth BL, Tropsha A..  (2012)  Chemocentric informatics approach to drug discovery: identification and experimental validation of selective estrogen receptor modulators as ligands of 5-hydroxytryptamine-6 receptors and as potential cognition enhancers.,  55  (12): [PMID:22537153] [10.1021/jm2011657]

247. Zajdel P, Kurczab R, Grychowska K, Satała G, Pawłowski M, Bojarski AJ..  (2012)  The multiobjective based design, synthesis and evaluation of the arylsulfonamide/amide derivatives of aryloxyethyl- and arylthioethyl- piperidines and pyrrolidines as a novel class of potent 5-HT₇ receptor antagonists.,  56  [PMID:22926225] [10.1016/j.ejmech.2012.07.043]

248. Lacivita E, Patarnello D, Stroth N, Caroli A, Niso M, Contino M, De Giorgio P, Di Pilato P, Colabufo NA, Berardi F, Perrone R, Svenningsson P, Hedlund PB, Leopoldo M..  (2012)  Investigations on the 1-(2-biphenyl)piperazine motif: identification of new potent and selective ligands for the serotonin(7) (5-HT(7)) receptor with agonist or antagonist action in vitro or ex vivo.,  55  (14): [PMID:22738316] [10.1021/jm3003679]

249. Chappie TA, Helal CJ, Hou X..  (2012)  Current landscape of phosphodiesterase 10A (PDE10A) inhibition.,  55  (17): [PMID:22834877] [10.1021/jm3004976]

250. Kumar S, Wahi AK, Singh R.  (2012)  Synthesis, computational studies, and preliminary pharmacological evaluation of new arylpiperazines as potential antipsychotics,  21  (7): [10.1007/s00044-011-9630-4]

251. Noorizadeh H, Noorizadeh M, Farmany A.  (2012)  Advanced QSRR models of toxicological screening of basic drugs in whole blood by UPLC-TOFMS,  21  (12): [10.1007/s00044-012-9977-1]

252. Maggio R, Scarselli M, Novi F, Corsini GU.  (2004)  Heterodimerization of G-Protein-Coupled Receptors Reveals an Unexpected Level of Pharmacological Diversity,  13  (1): [10.1007/s00044-004-0006-x]

253. Ibrahim SM, Baraka MM, El-Sabbagh OI, Kothayer H.  (2013)  Synthesis of new benzotriazepin-5(2H)-one derivatives of expected antipsychotic activity,  22  (3): [10.1007/s00044-012-0102-2]

254. Jain ZJ, Kankate RS, Chaudhari BN, Kakad RD.  (2013)  Action of benzimidazolo-piperazinyl derivatives on dopamine receptors,  22  (2): [10.1007/s00044-012-0055-5]

255. PubChem BioAssay data set, 

256. PubChem BioAssay data set, 

257. PubChem BioAssay data set, 

258. PubChem BioAssay data set, 

259. Jensen AA, Plath N, Pedersen MH, Isberg V, Krall J, Wellendorph P, Stensbøl TB, Gloriam DE, Krogsgaard-Larsen P, Frølund B..  (2013)  Design, synthesis, and pharmacological characterization of N- and O-substituted 5,6,7,8-tetrahydro-4H-isoxazolo[4,5-d]azepin-3-ol analogues: novel 5-HT(2A)/5-HT(2C) receptor agonists with pro-cognitive properties.,  56  (3): [PMID:23301527] [10.1021/jm301656h]

260. Gomes TF, Pompeu TE, Rodrigues DA, Noël F, Menegatti R, Andrade CH, Sabino JR, Gil ES, Dalla Costa T, Betti AH, Antonio CB, Rates SM, Fraga CA, Barreiro EJ, de Oliveira V..  (2013)  Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound.,  62  [PMID:23353740] [10.1016/j.ejmech.2012.08.011]

261. Chen Y, Wang S, Xu X, Liu X, Yu M, Zhao S, Liu S, Qiu Y, Zhang T, Liu BF, Zhang G..  (2013)  Synthesis and biological investigation of coumarin piperazine (piperidine) derivatives as potential multireceptor atypical antipsychotics.,  56  (11): [PMID:23675993] [10.1021/jm400408r]

262. Veinberg G, Vorona M, Zvejniece L, Vilskersts R, Vavers E, Liepinsh E, Kazoka H, Belyakov S, Mishnev A, Kuznecovs J, Vikainis S, Orlova N, Lebedev A, Ponomaryov Y, Dambrova M..  (2013)  Synthesis and biological evaluation of 2-(5-methyl-4-phenyl-2-oxopyrrolidin-1-yl)-acetamide stereoisomers as novel positive allosteric modulators of sigma-1 receptor.,  21  (10): [PMID:23582449] [10.1016/j.bmc.2013.03.016]

263. Cappelli A, Manini M, Valenti S, Castriconi F, Giuliani G, Anzini M, Brogi S, Butini S, Gemma S, Campiani G, Giorgi G, Mennuni L, Lanza M, Giordani A, Caselli G, Letari O, Makovec F..  (2013)  Synthesis and structure-activity relationship studies in serotonin 5-HT(1A) receptor agonists based on fused pyrrolidone scaffolds.,  63  [PMID:23466604] [10.1016/j.ejmech.2013.01.044]

264. Waszkielewicz AM, Gunia A, Szkaradek N, Pytka K, Siwek A, Satała G, Bojarski AJ, Szneler E, Marona H..  (2013)  Synthesis and evaluation of pharmacological properties of some new xanthone derivatives with piperazine moiety.,  23  (15): [PMID:23787101] [10.1016/j.bmcl.2013.05.062]

265. Pompeu TE, Alves FR, Figueiredo CD, Antonio CB, Herzfeldt V, Moura BC, Rates SM, Barreiro EJ, Fraga CA, Noël F..  (2013)  Synthesis and pharmacological evaluation of new N-phenylpiperazine derivatives designed as homologues of the antipsychotic lead compound LASSBio-579.,  66  [PMID:23792350] [10.1016/j.ejmech.2013.05.027]

266. Unpublished dataset, 

267. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

268. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

269. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

270. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

271. Peters JU..  (2013)  Polypharmacology - foe or friend?,  56  (22): [PMID:23919353] [10.1021/jm400856t]

272. Rajagopalan R, Bandyopadhyaya A, Rajagopalan DR, Rajagopalan P..  (2014)  The synthesis and comparative receptor binding affinities of novel, isomeric pyridoindolobenzazepine scaffolds.,  24  (2): [PMID:24365159] [10.1016/j.bmcl.2013.12.024]

273. Carro L, Torrado M, Raviña E, Masaguer CF, Lage S, Brea J, Loza MI..  (2014)  Synthesis and biological evaluation of a series of aminoalkyl-tetralones and tetralols as dual dopamine/serotonin ligands.,  71  [PMID:24316025] [10.1016/j.ejmech.2013.10.066]

274. Bali A, Sen U, Peshin T..  (2014)  Synthesis, docking and pharmacological evaluation of novel indole based potential atypical antipsychotics.,  74  [PMID:24495776] [10.1016/j.ejmech.2013.09.020]

275. Hu S, Huang Y, Wu YJ, He H, Grant-Young KA, Bertekap RL, Whiterock V, Brassil P, Lentz K, Sivaprakasam P, Langley DR, Westphal RS, Scola PM..  (2014)  Structure activity relationship studies of 3-arylsulfonyl-pyrido[1,2-a]pyrimidin-4-imines as potent 5-HT₆ antagonists.,  22  (5): [PMID:24495863] [10.1016/j.bmc.2014.01.003]

276. Chen Y, Lan Y, Wang S, Zhang H, Xu X, Liu X, Yu M, Liu BF, Zhang G..  (2014)  Synthesis and evaluation of new coumarin derivatives as potential atypical antipsychotics.,  74  [PMID:24487191] [10.1016/j.ejmech.2014.01.012]

277. Schultes S, Nijmeijer S, Engelhardt H, Kooistra AJ, Vischer HF, de Esch IJP, Haaksma EEJ, Leurs R, de Graaf C.  (2013)  Mapping histamine H4receptorligand binding modes,  4  (1): [10.1039/C2MD20212C]

278. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R..  (2004)  [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].,  28  (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]

279. PubChem BioAssay data set, 

280. PubChem BioAssay data set, 

281. Bandyopadhyaya A, Rajagopalan DR, Rath NP, Herrold A, Rajagopalan R, Napier TC, Tedford CE, Rajagopalan P.  (2012)  The synthesis and receptor binding affinities of DDD-016, a novel, potential, atypical antipsychotic,  3  (5): [10.1039/C2MD00311B]

282. Barcelo M, Ravina E, Varela MJ, Brea J, Loza MI, Masaguer CF.  (2011)  Potential atypical antipsychotics: synthesis, binding affinity and SAR of new heterocyclic bioisosteric butyrophenone analogues as multitarget ligands,  2  (12): [10.1039/C1MD00202C]

283. Kukla MJ, Bloss JL, Brougham LR..  (1979)  Use of the butaclamol template in a search for antipsychotic agents with lessened side effects.,  22  (4): [PMID:34721] [10.1021/jm00190a009]

284. Press JB, Hofmann CM, Eudy NH, Fanshawe WJ, Day IP, Greenblatt EN, Safir SR..  (1979)  10-(Alkylamino)-4H-thieno[3,4-b][1,5]benzodiazepines. A novel class of potential neuroleptic agents.,  22  (6): [PMID:37338] [10.1021/jm00192a020]

285. Li P, Zhang Q, Robichaud AJ, Lee T, Tomesch J, Yao W, Beard JD, Snyder GL, Zhu H, Peng Y, Hendrick JP, Vanover KE, Davis RE, Mates S, Wennogle LP..  (2014)  Discovery of a tetracyclic quinoxaline derivative as a potent and orally active multifunctional drug candidate for the treatment of neuropsychiatric and neurological disorders.,  57  (6): [PMID:24559051] [10.1021/jm401958n]

286. Handzlik J, Bojarski AJ, Satała G, Kubacka M, Sadek B, Ashoor A, Siwek A, Więcek M, Kucwaj K, Filipek B, Kieć-Kononowicz K..  (2014)  SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives.,  78  [PMID:24691057] [10.1016/j.ejmech.2014.01.065]

287. Selent J, Marti-Solano M, Rodríguez J, Atanes P, Brea J, Castro M, Sanz F, Loza MI, Pastor M..  (2014)  Novel insights on the structural determinants of clozapine and olanzapine multi-target binding profiles.,  77  [PMID:24631727] [10.1016/j.ejmech.2014.02.058]

288. Turk CF, Krapcho J, Michel IM, Weinryb I..  (1977)  Synthesis and central nervous system activity of 2-arylidene-4-aminoalkyl-2H-1,4-benzoxazin-3(4H)-ones and related compounds.,  20  (5): [PMID:853510] [10.1021/jm00215a024]

289. Humber LG, Sideridis N, Asselin AA, Bruderlein FT, Voith K..  (1978)  Neuroleptics related to butaclamol. An investigation of the effects of chlorine substituents on the aromatic rings.,  21  (12): [PMID:31480] [10.1021/jm00210a011]

290. Ellefson CR, Woo CM, Miller A, Kehr JR..  (1978)  Synthesis and biological evaluation of some 2-amino-4-aryl-3H-1,5-benzodiazepine analogues of clozapine.,  21  (9): [PMID:31487] [10.1021/jm00207a020]

291. Kukla MJ, Woo CM, Kehr JR, Miller A..  (1978)  5-Chloro-2-phenyl-1-benzo[b]thiophene-3-alkanimines, potential antipsychotic agents.,  21  (4): [PMID:25967] [10.1021/jm00202a007]

292. Kołaczkowski M, Marcinkowska M, Bucki A, Pawłowski M, Mitka K, Jaśkowska J, Kowalski P, Kazek G, Siwek A, Wasik A, Wesołowska A, Mierzejewski P, Bienkowski P..  (2014)  Novel arylsulfonamide derivatives with 5-HT₆/5-HT₇ receptor antagonism targeting behavioral and psychological symptoms of dementia.,  57  (11): [PMID:24805037] [10.1021/jm401895u]

293. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

294. Brindisi M, Butini S, Franceschini S, Brogi S, Trotta F, Ros S, Cagnotto A, Salmona M, Casagni A, Andreassi M, Saponara S, Gorelli B, Weikop P, Mikkelsen JD, Scheel-Kruger J, Sandager-Nielsen K, Novellino E, Campiani G, Gemma S..  (2014)  Targeting dopamine D3 and serotonin 5-HT1A and 5-HT2A receptors for developing effective antipsychotics: synthesis, biological characterization, and behavioral studies.,  57  (22): [PMID:25343529] [10.1021/jm501119j]

295. Partyka A, Chłoń-Rzepa G, Wasik A, Jastrzębska-Więsek M, Bucki A, Kołaczkowski M, Satała G, Bojarski AJ, Wesołowska A..  (2015)  Antidepressant- and anxiolytic-like activity of 7-phenylpiperazinylalkyl-1,3-dimethyl-purine-2,6-dione derivatives with diversified 5-HT₁A receptor functional profile.,  23  (1): [PMID:25435254] [10.1016/j.bmc.2014.11.008]

296. Valli M, Betti AH, Danuello A, Pivatto M, Centurião F, Antonio CB, Rates SM, Bolzani Vda S..  (2015)  Pyridinic analog of the natural product (-)-spectaline as potential adjuvant for the treatment of central nervous system disorders.,  25  (10): [PMID:25900218] [10.1016/j.bmcl.2015.02.050]

297. Kołaczkowski M, Marcinkowska M, Bucki A, Śniecikowska J, Pawłowski M, Kazek G, Siwek A, Jastrzębska-Więsek M, Partyka A, Wasik A, Wesołowska A, Mierzejewski P, Bienkowski P..  (2015)  Novel 5-HT6 receptor antagonists/D2 receptor partial agonists targeting behavioral and psychological symptoms of dementia.,  92  [PMID:25557493] [10.1016/j.ejmech.2014.12.045]

298. Kramer J, Obejero-Paz CA, Myatt G, Kuryshev YA, Bruening-Wright A, Verducci JS, Brown AM..  (2013)  MICE models: superior to the HERG model in predicting Torsade de Pointes.,  3  [PMID:23812503] [10.1038/srep02100]

299. Loi CM, Smith DA, Dalvie D..  (2013)  Which metabolites circulate?,  41  (5): [PMID:23454828] [10.1124/dmd.112.050278]

300. Dragovic S, Gunness P, Ingelman-Sundberg M, Vermeulen NP, Commandeur JN..  (2013)  Characterization of human cytochrome P450s involved in the bioactivation of clozapine.,  41  (3): [PMID:23297297] [10.1124/dmd.112.050484]

301. Dawson S, Stahl S, Paul N, Barber J, Kenna JG..  (2012)  In vitro inhibition of the bile salt export pump correlates with risk of cholestatic drug-induced liver injury in humans.,  40  (1): [PMID:21965623] [10.1124/dmd.111.040758]

302. Barr JT, Jones JP..  (2013)  Evidence for substrate-dependent inhibition profiles for human liver aldehyde oxidase.,  41  (1): [PMID:22996261] [10.1124/dmd.112.048546]

303. Ren S, Zeng J, Mei Y, Zhang JZ, Yan SF, Fei J, Chen L..  (2013)  Discovery and characterization of novel, potent, and selective cytochrome P450 2J2 inhibitors.,  41  (1): [PMID:23033255] [10.1124/dmd.112.048264]

304. Cremers TI, Flik G, Hofland C, Stratford RE..  (2012)  Microdialysis evaluation of clozapine and N-desmethylclozapine pharmacokinetics in rat brain.,  40  (10): [PMID:22736307] [10.1124/dmd.112.045682]

305. Curran RE, Claxton CR, Hutchison L, Harradine PJ, Martin IJ, Littlewood P..  (2011)  Control and measurement of plasma pH in equilibrium dialysis: influence on drug plasma protein binding.,  39  (3): [PMID:21098647] [10.1124/dmd.110.036988]

306. Lee CA, Jones JP, Katayama J, Kaspera R, Jiang Y, Freiwald S, Smith E, Walker GS, Totah RA..  (2012)  Identifying a selective substrate and inhibitor pair for the evaluation of CYP2J2 activity.,  40  (5): [PMID:22328583] [10.1124/dmd.111.043505]

307. Nakayama S, Takakusa H, Watanabe A, Miyaji Y, Suzuki W, Sugiyama D, Shiosakai K, Honda K, Okudaira N, Izumi T, Okazaki O..  (2011)  Combination of GSH trapping and time-dependent inhibition assays as a predictive method of drugs generating highly reactive metabolites.,  39  (7): [PMID:21467212] [10.1124/dmd.111.039180]

308. Edavana VK, Dhakal IB, Williams S, Penney R, Boysen G, Yao-Borengasser A, Kadlubar S..  (2013)  Potential role of UGT1A4 promoter SNPs in anastrozole pharmacogenomics.,  41  (4): [PMID:23371966] [10.1124/dmd.112.048157]

309. Longhi R, Corbioli S, Fontana S, Vinco F, Braggio S, Helmdach L, Schiller J, Boriss H..  (2011)  Brain tissue binding of drugs: evaluation and validation of solid supported porcine brain membrane vesicles (TRANSIL) as a novel high-throughput method.,  39  (2): [PMID:21071520] [10.1124/dmd.110.036095]

310. Ge H, Wang Y, Zhao W, Lin W, Yan X, Xu J.  (2014)  Scaffold hopping of potential anti-tumor agents by WEGA: a shape-based approach,  5  (6): [10.1039/C3MD00397C]

311. Madapa S, Harding WW..  (2015)  Semisynthetic Studies on and Biological Evaluation of N-Methyllaurotetanine Analogues as Ligands for 5-HT Receptors.,  78  (4): [PMID:25695425] [10.1021/np500893h]

312. Deng X, Guo L, Xu L, Zhen X, Yu K, Zhao W, Fu W..  (2015)  Discovery of novel potent and selective ligands for 5-HT2A receptor with quinazoline scaffold.,  25  (18): [PMID:26227779] [10.1016/j.bmcl.2015.07.030]

313. Huang L, Zhang W, Zhang X, Yin L, Chen B, Song J..  (2015)  Synthesis and pharmacological evaluation of piperidine (piperazine)-substituted benzoxazole derivatives as multi-target antipsychotics.,  25  (22): [PMID:26483200] [10.1016/j.bmcl.2015.09.045]

314.  (2013)  Methods and compositions for sleep disorders and other disorders, 

315. Ponnala S, Kapadia N, Harding WW.  (2015)  Identification of tris-(phenylalkyl)amines as new selective h5-HT2Breceptor antagonists,  6  (4): [10.1039/C4MD00418C]

316. Chen Y, Lan Y, Cao X, Xu X, Zhang J, Yu M, Liu X, Liu B, Zhang G.  (2015)  Synthesis and evaluation of amide, sulfonamide and urea benzisoxazole derivatives as potential atypical antipsychotics,  6  (5): [10.1039/C4MD00578C]

317. Abdel-Fattah MAO, Abadi AH, Lehmann J, Schweikert PM, Enzensperger C.  (2015)  D1-like receptors distinguishing thieno-azecine regioisomers,  6  (9): [10.1039/C5MD00258C]

318. Kucwaj-Brysz K, Warszycki D, Podlewska S, Witek J, Witek K, González Izquierdo A, Satała G, Loza MI, Lubelska A, Latacz G, Bojarski AJ, Castro M, Kieć-Kononowicz K, Handzlik J..  (2016)  Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation.,  112  [PMID:26900658] [10.1016/j.ejmech.2016.02.024]

319. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H..  (2016)  Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents.,  24  (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006]

320. Bruno C, Cavalluzzi MM, Rusciano MR, Lovece A, Carrieri A, Pracella R, Giannuzzi G, Polimeno L, Viale M, Illario M, Franchini C, Lentini G..  (2016)  The chemosensitizing agent lubeluzole binds calmodulin and inhibits Ca(2+)/calmodulin-dependent kinase II.,  116  [PMID:27043269] [10.1016/j.ejmech.2016.03.045]

321. Kapadia N, Ahmed S, Harding WW..  (2016)  New halogenated tris-(phenylalkyl)amines as h5-HT2B receptor ligands.,  26  (14): [PMID:27261181] [10.1016/j.bmcl.2016.05.079]

322. Ofori E, Zhu XY, Etukala JR, Peprah K, Jordan KR, Adkins AA, Bricker BA, Kang HJ, Huang XP, Roth BL, Ablordeppey SY..  (2016)  Design and synthesis of dual 5-HT1A and 5-HT7 receptor ligands.,  24  (16): [PMID:27312422] [10.1016/j.bmc.2016.05.053]

323. WHO Anatomical Therapeutic Chemical Classification, 

324. British National Formulary (72nd edition), 

325. Gunia-Krzyżak A, Żelaszczyk D, Rapacz A, Żesławska E, Waszkielewicz AM, Pańczyk K, Słoczyńska K, Pękala E, Nitek W, Filipek B, Marona H..  (2017)  Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl, 4-CH3 or 2-CH3.,  25  (2): [PMID:27876250] [10.1016/j.bmc.2016.11.014]

326.  (2004)  Selective serotonin 2A/2C receptor inverse agonists as therapeutics for neurodegenerative diseases, 

327. DrugMatrix,  [10.6019/CHEMBL3885881]

328.  (2011)  Imidazolidinedione derivatives, 

329. Staroń J, Mordalski S, Warszycki D, Satała G, Hogendorf A, Bojarski AJ..  (2017)  Pyrano[2,3,4-cd]indole as a Scaffold for Selective Nonbasic 5-HT6R Ligands.,  8  (4): [PMID:28435524] [10.1021/acsmedchemlett.6b00482]

330. Morgan RE, Trauner M, van Staden CJ, Lee PH, Ramachandran B, Eschenberg M, Afshari CA, Qualls CW, Lightfoot-Dunn R, Hamadeh HK..  (2010)  Interference with bile salt export pump function is a susceptibility factor for human liver injury in drug development.,  118  (2): [PMID:20829430] [10.1093/toxsci/kfq269]

331. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T..  (2012)  Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.,  40  (12): [PMID:22961681] [10.1124/dmd.112.047068]

332. Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK..  (2013)  A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development.,  136  (1): [PMID:23956101] [10.1093/toxsci/kft176]

333. Chen M, Suzuki A, Thakkar S, Yu K, Hu C, Tong W..  (2016)  DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans.,  21  (4): [PMID:26948801] [10.1016/j.drudis.2016.02.015]

334. Lindsley CW, Hopkins CR..  (2017)  Return of D4 Dopamine Receptor Antagonists in Drug Discovery.,  60  (17): [PMID:28489950] [10.1021/acs.jmedchem.7b00151]

335. Vanderheyden PML, Benachour N..  (2017)  Influence of the cellular environment on ligand binding kinetics at membrane-bound targets.,  27  (16): [PMID:28666735] [10.1016/j.bmcl.2017.06.051]

336. Weiss DR, Karpiak J, Huang XP, Sassano MF, Lyu J, Roth BL, Shoichet BK..  (2018)  Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets.,  61  (15): [PMID:29990431] [10.1021/acs.jmedchem.8b00718]

337. Kucwaj-Brysz K, Kurczab R, Jastrzębska-Więsek M, Żesławska E, Satała G, Nitek W, Partyka A, Siwek A, Jankowska A, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2018)  Computer-aided insights into receptor-ligand interaction for novel 5-arylhydantoin derivatives as serotonin 5-HT7 receptor agents with antidepressant activity.,  147  [PMID:29425815] [10.1016/j.ejmech.2018.01.093]

338. Zajdel P, Kos T, Marciniec K, Satała G, Canale V, Kamiński K, Hołuj M, Lenda T, Koralewski R, Bednarski M, Nowiński L, Wójcikowski J, Daniel WA, Nikiforuk A, Nalepa I, Chmielarz P, Kuśmierczyk J, Bojarski AJ, Popik P..  (2018)  Novel multi-target azinesulfonamides of cyclic amine derivatives as potential antipsychotics with pro-social and pro-cognitive effects.,  145  [PMID:29407591] [10.1016/j.ejmech.2018.01.002]

339. Zhang N, Yu Z, Yang X, Hu P, He Y..  (2018)  Synthesis of novel ring-contracted artemisinin dimers with potent anticancer activities.,  150  [PMID:29597166] [10.1016/j.ejmech.2018.03.010]

340. Azmanova M, Pitto-Barry A, Barry NPE..  (2018)  Schizophrenia: synthetic strategies and recent advances in drug design.,  9  (5): [PMID:30108966] [10.1039/C7MD00448F]

341. Kucwaj-Brysz K, Kurczab R, Żesławska E, Lubelska A, Marć MA, Latacz G, Satała G, Nitek W, Kieć-Kononowicz K, Handzlik J..  (2018)  The role of aryl-topology in balancing between selective and dual 5-HT₇R/5-HT_1A actions of 3,5-substituted hydantoins.,  9  (6): [PMID:30108992] [10.1039/C8MD00168E]

342. Gabr MT, Abdel-Raziq MS..  (2018)  Pharmacophore-based tailoring of biphenyl amide derivatives as selective 5-hydroxytryptamine 2B receptor antagonists.,  9  (6): [PMID:30108996] [10.1039/C8MD00204E]

343. Cao X, Zhang Y, Chen Y, Qiu Y, Yu M, Xu X, Liu X, Liu BF, Zhang L, Zhang G..  (2018)  Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics.,  61  (22): [PMID:30383372] [10.1021/acs.jmedchem.8b01096]

344. HESI Myocyte Subteam: Blinova K., Brock M., Dang Q., Entcheva E., Feaster T.K., Gintant G., Guo, L., Herron T., Kanda Y., Kettenhofen R., Kraushaar U., Lu H.R., Lu J., Millard D., Objero-Paz C., Osada T., Pang L., Pierson J., Sawada K., Sekino Y., Shi H., Smith G., Snodgrass R., Stockbridge N., Strauss D.G., Traebert M., Wakatsuki T., Wu J., Zeng H., Zhang X..  (2019)  Evaluation of the utility of stem-cell derived cardiomyocytes for drug proarrhythmic potential,  [10.6019/CHEMBL4295262]

345. Unpublished dataset, 

346. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard.  (2020)  In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication,  [10.1101/2020.04.03.023846]

347. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson.  (2020)  Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2,  [10.1101/2020.04.21.054387]

348. Li Y, Sun L, Yang T, Jiao W, Tang J, Huang X, Huang Z, Meng Y, Luo L, Wang X, Bian X, Zhang F, Wang K, Sun Q..  (2018)  Design and Synthesis of Novel Positive Allosteric Modulators of α7 Nicotinic Acetylcholine Receptors with the Ability To Rescue Auditory Gating Deficit in Mice.,  62  (1): [PMID:29587480] [10.1021/acs.jmedchem.7b01492]

349. Staroń J, Kurczab R, Warszycki D, Satała G, Krawczyk M, Bugno R, Lenda T, Popik P, Hogendorf AS, Hogendorf A, Dubiel K, Matłoka M, Moszczyński-Pętkowski R, Pieczykolan J, Wieczorek M, Zajdel P, Bojarski AJ..  (2020)  Virtual screening-driven discovery of dual 5-HT₆/5-HT_2A receptor ligands with pro-cognitive properties.,  185  [PMID:31734022] [10.1016/j.ejmech.2019.111857]

350. Silva AG, Vila L, Marques P, Moreno L, Loza M, Sanz MJ, Cortes D, Castro M, Cabedo N..  (2020)  1-(2'-Bromobenzyl)-6,7-dihydroxy-N-methyl-tetrahydroisoquinoline and 1,2-Demethyl-nuciferine as Agonists in Human D2 Dopamine Receptors.,  83  (1): [PMID:31933369] [10.1021/acs.jnatprod.9b00921]

351. Hogendorf AS, Hogendorf A, Kurczab R, Kalinowska-Tłuścik J, Popik P, Nikiforuk A, Krawczyk M, Satała G, Lenda T, Knutelska J, Bugno R, Staroń J, Pietruś W, Matłoka M, Dubiel K, Moszczyński-Pętkowski R, Pieczykolan J, Wieczorek M, Pilarski B, Zajdel P, Bojarski AJ..  (2019)  2-Aminoimidazole-based antagonists of the 5-HT₆ receptor - A new concept in aminergic GPCR ligand design.,  179  [PMID:31229883] [10.1016/j.ejmech.2019.06.001]

352. Ali W, Więcek M, Łażewska D, Kurczab R, Jastrzębska-Więsek M, Satała G, Kucwaj-Brysz K, Lubelska A, Głuch-Lutwin M, Mordyl B, Siwek A, Nasim MJ, Partyka A, Sudoł S, Latacz G, Wesołowska A, Kieć-Kononowicz K, Handzlik J..  (2019)  Synthesis and computer-aided SAR studies for derivatives of phenoxyalkyl-1,3,5-triazine as the new potent ligands for serotonin receptors 5-HT₆.,  178  [PMID:31229876] [10.1016/j.ejmech.2019.06.022]

353. Ślifirski G, Król M, Kleps J, Podsadni P, Belka M, Bączek T, Siwek A, Stachowicz K, Szewczyk B, Nowak G, Bojarski A, Kozioł AE, Turło J, Herold F..  (2019)  Synthesis of new 5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine derivatives with rigidized tryptamine moiety as potential SSRI and 5-HT_1A receptor ligands.,  180  [PMID:31325785] [10.1016/j.ejmech.2019.07.027]

354. Freeman BB, Yang L, Rankovic Z..  (2019)  Practical approaches to evaluating and optimizing brain exposure in early drug discovery.,  182  [PMID:31514017] [10.1016/j.ejmech.2019.111643]

355. Hogendorf AS, Hogendorf A, Popiołek-Barczyk K, Ciechanowska A, Mika J, Satała G, Walczak M, Latacz G, Handzlik J, Kieć-Kononowicz K, Ponimaskin E, Schade S, Zeug A, Bijata M, Kubicki M, Kurczab R, Lenda T, Staroń J, Bugno R, Duszyńska B, Pilarski B, Bojarski AJ..  (2019)  Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HT7 receptor low-basicity agonists, potential neuropathic painkillers.,  170  [PMID:30904783] [10.1016/j.ejmech.2019.03.017]

356. Shen Y, McCorvy JD, Martini ML, Rodriguiz RM, Pogorelov VM, Ward KM, Wetsel WC, Liu J, Roth BL, Jin J..  (2019)  D₂ Dopamine Receptor G Protein-Biased Partial Agonists Based on Cariprazine.,  62  (9): [PMID:30964661] [10.1021/acs.jmedchem.9b00508]

357. Ślifirski G, Król M, Kleps J, Ulenberg S, Belka M, Bączek T, Siwek A, Stachowicz K, Szewczyk B, Nowak G, Bojarski A, Kozioł AE, Turło J, Herold F..  (2019)  Synthesis of novel pyrido[1,2-c]pyrimidine derivatives with rigidized tryptamine moiety as potential SSRI and 5-HT1A receptor ligands.,  166  [PMID:30703658] [10.1016/j.ejmech.2019.01.031]

358. Fyfe TJ, Kellam B, Sykes DA, Capuano B, Scammells PJ, Lane JR, Charlton SJ, Mistry SN..  (2019)  Structure-Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D2 Receptor.,  62  (21): [PMID:31580666] [10.1021/acs.jmedchem.9b00864]

359.  (2018)  Therapeutic agent for nonalcoholic fatty liver disease, 

360. Rana P, Will Y, Nadanaciva S, Jones LH..  (2016)  Development of a cell viability assay to assess drug metabolite structure-toxicity relationships.,  26  (16): [PMID:27397500] [10.1016/j.bmcl.2016.06.088]

361. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]

362. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]

363. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH (USA) - Clinical Collection,  [10.6019/CHEMBL4513141]

364. Karki A, Namballa HK, Alberts I, Harding WW..  (2020)  Structural manipulation of aporphines via C10 nitrogenation leads to the identification of new 5-HT_7AR ligands.,  28  (15): [PMID:32631561] [10.1016/j.bmc.2020.115578]

365. Chen Y, He H, Jiang H, Li L, Hu Z, Huang H, Xu Q, Zhou R, Deng X..  (2020)  Discovery and optimization of 4-oxo-2-thioxo-thiazolidinones as NOD-like receptor (NLR) family, pyrin domain-containing protein 3 (NLRP3) inhibitors.,  30  (7): [PMID:32057583] [10.1016/j.bmcl.2020.127021]

366. Karki A, Juarez R, Namballa HK, Alberts I, Harding WW..  (2020)  Identification of C10 nitrogen-containing aporphines with dopamine D₁ versus D₅ receptor selectivity.,  30  (8): [PMID:32107165] [10.1016/j.bmcl.2020.127053]

367. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

368. Watanabe H,Ishida K,Yamamoto M,Horiguchi M,Isobe Y.  (2020)  Synthesis and pharmacological evaluation of 11-(1,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-5H-dibenzo[b,e][1,4]diazepines with clozapine-like receptor occupancy at dopamine D/D receptor.,  30  (21.0): [PMID:32976928] [10.1016/j.bmcl.2020.127563]

369. Xu JW,Qi YL,Wu JW,Yuan RX,Chen XW,Li JQ.  (2021)  Synthesis and biological evaluation of novel antipsychotic trans-4-(2-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)ethyl)cyclohexan-1-amine derivatives targeting dopamine/serotonin receptor subtypes.,  31  [PMID:33189775] [10.1016/j.bmcl.2020.127681]

370. Zhu C,Li X,Zhao B,Peng W,Li W,Fu W.  (2020)  Discovery of aryl-piperidine derivatives as potential antipsychotic agents using molecular hybridization strategy.,  193  [PMID:32182489] [10.1016/j.ejmech.2020.112214]

371. Jin J,Zhang K,Dou F,Hao C,Zhang Y,Cao X,Gao L,Xiong J,Liu X,Liu BF,Zhang G,Chen Y.  (2020)  Isoquinolinone derivatives as potent CNS multi-receptor D/5-HT/5-HT/5-HT/5-HT agents: Synthesis and pharmacological evaluation.,  207  [PMID:32877805] [10.1016/j.ejmech.2020.112709]

372. Stefanowicz J,Słowiński T,Wróbel MZ,Herold F,Gomółka AE,Wesołowska A,Jastrzębska-Więsek M,Partyka A,Andres-Mach M,Czuczwar SJ,Łuszczki JJ,Zagaja M,Siwek A,Nowak G,Żołnierek M,Bączek T,Ulenberg S,Belka M,Turło J.  (2016)  Synthesis and biological investigation of new equatorial (β) stereoisomers of 3-aminotropane arylamides with atypical antipsychotic profile.,  24  (18.0): [PMID:27377863] [10.1016/j.bmc.2016.06.038]

373. Jankowska A,Satała G,Kołaczkowski M,Bucki A,Głuch-Lutwin M,Świerczek A,Pociecha K,Partyka A,Jastrzębska-Więsek M,Lubelska A,Latacz G,Gawalska A,Bojarski AJ,Wyska E,Chłoń-Rzepa G.  (2020)  Novel anilide and benzylamide derivatives of arylpiperazinylalkanoic acids as 5-HT/5-HT receptor antagonists and phosphodiesterase 4/7 inhibitors with procognitive and antidepressant activity.,  201  [PMID:32673902] [10.1016/j.ejmech.2020.112437]

374. Watanabe H, Ishida K, Yamamoto M, Nakako T, Horiguchi M, Isobe Y..  (2021)  Identification of 2-fluoro-8-methyl-11-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5H-dibenzo[b,e][1,4]diazepine with clozapine-like mixed activities at muscarinic acetylcholine, dopamine, and serotonin receptors.,  40  [PMID:33691168] [10.1016/j.bmcl.2021.127911]

375. Wang X, Xiao H, Wang J, Huang Z, Peng G, Xie W, Bian X, Liu H, Shi C, Yang T, Li X, Gao J, Meng Y, Jiang Q, Chen W, Hu F, Wei N, Wang X, Zhang L, Wang K, Sun Q..  (2021)  Synthesis and Biological Evaluation of Novel Triazine Derivatives as Positive Allosteric Modulators of α7 Nicotinic Acetylcholine Receptors.,  64  (16.0): [PMID:34374537] [10.1021/acs.jmedchem.1c01058]

376. Zajdel P, Grychowska K, Mogilski S, Kurczab R, Satała G, Bugno R, Kos T, Gołębiowska J, Malikowska-Racia N, Nikiforuk A, Chaumont-Dubel S, Bantreil X, Pawłowski M, Martinez J, Subra G, Lamaty F, Marin P, Bojarski AJ, Popik P..  (2021)  Structure-Based Design and Optimization of FPPQ, a Dual-Acting 5-HT₃ and 5-HT₆ Receptor Antagonist with Antipsychotic and Procognitive Properties.,  64  (18.0): [PMID:34467765] [10.1021/acs.jmedchem.1c00224]

377. Namballa HK, Madapa S, Sigalapalli DK, Harding WW..  (2022)  Semisynthetic Transformations on (+)-Boldine Reveal a 5-HT_2A/2CR Antagonist.,  85  (9.0): [PMID:36001775] [10.1021/acs.jnatprod.2c00365]

378. Juza R, Vojtechova I, Stefkova-Mazochova K, Dehaen W, Petrasek T, Prchal L, Kobrlova T, Janousek J, Vlcek P, Mezeiova E, Svozil D, Karasova JZ, Pejchal J, Stark H, Satala G, Bojarski AJ, Kubacka M, Mogilski S, Randakova A, Musilek K, Soukup O, Korabecny J..  (2022)  Novel D₂/5-HT receptor modulators related to cariprazine with potential implication to schizophrenia treatment.,  232  [PMID:35176563] [10.1016/j.ejmech.2022.114193]

379. Giorgioni G, Del Bello F, Pavletić P, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A..  (2021)  Recent findings leading to the discovery of selective dopamine D₄ receptor ligands for the treatment of widespread diseases.,  212  [PMID:33422983] [10.1016/j.ejmech.2020.113141]

380. Sutherland JJ, Yonchev D, Fekete A, Urban L..  (2023)  A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.,  14  (1): [PMID:37468498] [10.1038/s41467-023-40064-9]

381. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL..  (2019)  Mapping human microbiome drug metabolism by gut bacteria and their genes.,  570  (7762): [PMID:31158845] [10.1038/s41586-019-1291-3]

Source

Source(18):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• TP-search Transporter Database
• Gene Expression Atlas Compounds
• AstraZeneca Deposited Data
• BindingDB Database
• Patent Bioactivity Data
• CO-ADD antimicrobial screening data
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• HESi
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Zimmerman Lab Biotransformation data Dec 2023