1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]

ID: ALA183

Max Phase: Preclinical

Molecular Formula: C16H24N4O2

Molecular Weight: 304.39

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): GNF-Pf-2224
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O

    Standard InChI:  InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

    Standard InChI Key:  FFBDFADSZUINTG-UHFFFAOYSA-N

    Associated Targets(Human)

    Adenosine A2 receptor 1064 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A2 188 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A2a receptor 16305 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A1 receptor 17603 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A2b receptor 7672 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A3 receptor 15931 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A2b 259 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A2b & A3 335 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Brain adenylate cyclase 1 372 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A2a 250 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A3 1051 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Mu opioid receptor 19785 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Huh-7 12904 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Menin/Histone-lysine N-methyltransferase MLL 48157 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Prelamin-A/C 36751 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Thyroid stimulating hormone receptor 29986 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Hypoxia-inducible factor 1 alpha 6027 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Peripheral myelin protein 22 699 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Geminin 128009 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Nuclear factor erythroid 2-related factor 2 95332 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    ATPase family AAA domain-containing protein 5 122566 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cytochrome P450 2C9 32119 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cytochrome P450 3A4 53859 Activities

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    Cytochrome P450 1A2 26471 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cytochrome P450 2C19 29246 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cytochrome P450 2D6 33882 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Chromobox protein homolog 1 92434 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    DNA polymerase iota 116820 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Tyrosyl-DNA phosphodiesterase 1 345557 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Solute carrier organic anion transporter family member 1B3 2517 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Solute carrier organic anion transporter family member 1B1 2672 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Histone deacetylase 6 20808 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HEK-293T 167025 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    U2OS 164939 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Fibroblast 163371 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Tyrosine-protein kinase ABL 18331 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Serine/threonine-protein kinase Aurora-A 10240 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Bromodomain-containing protein 4 13122 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Peregrin 2217 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Cyclin-dependent kinase 2 9050 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Casein kinase I delta 4546 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Fibroblast growth factor receptor 3 7811 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glycogen synthase kinase-3 beta 11785 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    MAP kinase ERK2 25055 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Transcription intermediary factor 1-alpha 2087 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    WI-38 2654 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    PC-3 62116 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HCT-116 91556 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glucagon-like peptide 1 receptor 111429 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    G-protein coupled receptor 120 2999 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Type-1 angiotensin II receptor 5176 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adhesion G-protein coupled receptor F1 1591 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    C-X3-C chemokine receptor 1 1686 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Apelin receptor 3301 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    C5a anaphylatoxin chemotactic receptor 2677 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Glucose-dependent insulinotropic receptor 4762 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Lipoxin A4 receptor 3472 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Alpha-2a adrenergic receptor 9450 Activities

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    Beta-2 adrenergic receptor 11824 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Sphingosine 1-phosphate receptor Edg-1 5806 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    G-protein coupled receptor 35 2643 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Adenosine A1 receptor 540 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A1 receptor 6163 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A2 receptor 1828 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Rattus norvegicus 775804 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A2 886 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A1 receptor 1027 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A2a receptor 3360 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A2a 368 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A3 receptor 846 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptors; A1 & A3 275 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine receptor A2a and A3 172 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenylate cyclase type V 89 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Mus musculus 284745 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Adenosine A2b receptor 205 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    ScN2a 522 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Plasmodium falciparum 966862 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Saccharomyces cerevisiae 19171 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Muscarinic acetylcholine receptor M1 3437 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Nuclear receptor ROR-gamma 89407 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Thioredoxin reductase 1, cytoplasmic 45279 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    SARS-CoV-2 38078 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Replicase polyprotein 1ab 11336 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: YesOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
    Chirality: NoAvailability: NoProdrug: No

    Drug Indications

    MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 304.39Molecular Weight (Monoisotopic): 304.1899AlogP: 2.36#Rotatable Bonds: 5
    Polar Surface Area: 72.68Molecular Species: NEUTRALHBA: 5HBD: 1
    #RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
    CX Acidic pKa: 8.01CX Basic pKa: CX LogP: 2.78CX LogD: 2.70
    Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.92Np Likeness Score: -0.89

    References

    1. Baraldi PG, Cacciari B, Spalluto G, Pineda de las Infantas y Villatoro MJ, Zocchi C, Dionisotti S, Ongini E..  (1996)  Pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives: potent and selective A(2A) adenosine antagonists.,  39  (5): [PMID:8676354] [10.1021/jm950746l]
    2. Shamim MT, Ukena D, Padgett WL, Daly JW..  (1989)  Effects of 8-phenyl and 8-cycloalkyl substituents on the activity of mono-, di-, and trisubstituted alkylxanthines with substitution at the 1-, 3-, and 7-positions.,  32  (6): [PMID:2724296] [10.1021/jm00126a014]
    3. Erickson RH, Hiner RN, Feeney SW, Blake PR, Rzeszotarski WJ, Hicks RP, Costello DG, Abreu ME..  (1991)  1,3,8-trisubstituted xanthines. Effects of substitution pattern upon adenosine receptor A1/A2 affinity.,  34  (4): [PMID:2016719] [10.1021/jm00108a029]
    4. Hayallah AM, Sandoval-Ramírez J, Reith U, Schobert U, Preiss B, Schumacher B, Daly JW, Müller CE..  (2002)  1,8-disubstituted xanthine derivatives: synthesis of potent A2B-selective adenosine receptor antagonists.,  45  (7): [PMID:11906291] [10.1021/jm011049y]
    5. Pfister JR, Belardinelli L, Lee G, Lum RT, Milner P, Stanley WC, Linden J, Baker SP, Schreiner G..  (1997)  Synthesis and biological evaluation of the enantiomers of the potent and selective A1-adenosine antagonist 1,3-dipropyl-8-[2-(5,6-epoxynorbonyl)]-xanthine.,  40  (12): [PMID:9191953] [10.1021/jm970013w]
    6. Van Calenbergh S, Link A, Fujikawa S, de Ligt RA, Vanheusden V, Golisade A, Blaton NM, Rozenski J, IJzerman AP, Herdewijn P..  (2002)  5'-Deoxy congeners of 9-(3-amido-3-deoxy-beta-D-xylofuranosyl)-N(6)-cyclopentyladenine: new adenosine A(1) receptor antagonists and inverse agonists.,  45  (9): [PMID:11960496] [10.1021/jm0110439]
    7. Jacobson KA, Kiriasis L, Barone S, Bradbury BJ, Kammula U, Campagne JM, Secunda S, Daly JW, Neumeyer JL, Pfleiderer W..  (1989)  Sulfur-containing 1,3-dialkylxanthine derivatives as selective antagonists at A1-adenosine receptors.,  32  (8): [PMID:2754711] [10.1021/jm00128a031]
    8. Katsushima T, Nieves L, Wells JN..  (1990)  Structure-activity relationships of 8-cycloalkyl-1,3-dipropylxanthines as antagonists of adenosine receptors.,  33  (7): [PMID:1694546] [10.1021/jm00169a012]
    9. Kuroda S, Akahane A, Itani H, Nishimura S, Durkin K, Kinoshita T, Tenda Y, Sakane K..  (1999)  Discovery of FR166124, a novel water-soluble pyrazolo-[1,5-a]pyridine adenosine A1 receptor antagonist.,  (14): [PMID:10450966] [10.1016/s0960-894x(99)00304-2]
    10. Akahane A, Katayama H, Mitsunaga T, Kita Y, Kusunoki T, Terai T, Yoshida K, Shiokawa Y.  (1996)  Discovery of FK453, a novel non-xanthine adenosine A1 receptor antagonist,  (17): [10.1016/0960-894X(96)00368-X]
    11. Kim SA, Marshall MA, Melman N, Kim HS, Müller CE, Linden J, Jacobson KA..  (2002)  Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions.,  45  (11): [PMID:12014951] [10.1021/jm0104318]
    12. Shimada J, Suzuki F, Nonaka H, Ishii A, Ichikawa S..  (1992)  (E)-1,3-dialkyl-7-methyl-8-(3,4,5-trimethoxystyryl)xanthines: potent and selective adenosine A2 antagonists.,  35  (12): [PMID:1613758] [10.1021/jm00090a027]
    13. Campbell RM, Cartwright C, Chen W, Chen Y, Duzic E, Fu JM, Loveland M, Manning R, McKibben B, Pleiman CM, Silverman L, Trueheart J, Webb DR, Wilkinson V, Witter DJ, Xie X, Castelhano AL..  (1999)  Selective A1-adenosine receptor antagonists identified using yeast Saccharomyces cerevisiae functional assays.,  (16): [PMID:10476879] [10.1016/s0960-894x(99)00398-4]
    14. Suzuki F, Shimada J, Shiozaki S, Ichikawa S, Ishii A, Nakamura J, Nonaka H, Kobayashi H, Fuse E..  (1993)  Adenosine A1 antagonists. 3. Structure-activity relationships on amelioration against scopolamine- or N6-((R)-phenylisopropyl)adenosine-induced cognitive disturbance.,  36  (17): [PMID:8355252] [10.1021/jm00069a009]
    15. Jiang Q, Lee BX, Glashofer M, van Rhee AM, Jacobson KA..  (1997)  Mutagenesis reveals structure-activity parallels between human A2A adenosine receptors and biogenic amine G protein-coupled receptors.,  40  (16): [PMID:9258366] [10.1021/jm970084v]
    16. Franchetti P, Messini L, Cappellacci L, Grifantini M, Lucacchini A, Martini C, Senatore G..  (1994)  8-Azaxanthine derivatives as antagonists of adenosine receptors.,  37  (18): [PMID:8071944] [10.1021/jm00044a018]
    17. Ferrarini PL, Betti L, Cavallini T, Giannaccini G, Lucacchini A, Manera C, Martinelli A, Ortore G, Saccomanni G, Tuccinardi T..  (2004)  Study on affinity profile toward native human and bovine adenosine receptors of a series of 1,8-naphthyridine derivatives.,  47  (12): [PMID:15163184] [10.1021/jm030977p]
    18. Suzuki F, Shimada J, Mizumoto H, Karasawa A, Kubo K, Nonaka H, Ishii A, Kawakita T..  (1992)  Adenosine A1 antagonists. 2. Structure-activity relationships on diuretic activities and protective effects against acute renal failure.,  35  (16): [PMID:1501234] [10.1021/jm00094a022]
    19. Colotta V, Catarzi D, Varano F, Cecchi L, Filacchioni G, Martini C, Trincavelli L, Lucacchini A..  (2000)  Synthesis and structure-activity relationships of a new set of 2-arylpyrazolo[3,4-c]quinoline derivatives as adenosine receptor antagonists.,  43  (16): [PMID:10956220] [10.1021/jm000936i]
    20. Da Settimo F, Primofiore G, Taliani S, Marini AM, La Motta C, Novellino E, Greco G, Lavecchia A, Trincavelli L, Martini C..  (2001)  3-Aryl[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-ones: a new class of selective A1 adenosine receptor antagonists.,  44  (3): [PMID:11462973] [10.1021/jm001054m]
    21. Kim HO, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA..  (1994)  Structure-activity relationships of 1,3-dialkylxanthine derivatives at rat A3 adenosine receptors.,  37  (20): [PMID:7932565] [10.1021/jm00046a022]
    22. Suzuki F, Shimada J, Nonaka H, Ishii A, Shiozaki S, Ichikawa S, Ono E..  (1992)  7,8-Dihydro-8-ethyl-2-(3-noradamantyl)-4-propyl-1H-imidazo[2,1-i]purin-5(4H)-one: a potent and water-soluble adenosine A1 antagonist.,  35  (19): [PMID:1404238] [10.1021/jm00097a016]
    23. Colotta V, Catarzi D, Varano F, Calabri FR, Lenzi O, Filacchioni G, Martini C, Trincavelli L, Deflorian F, Moro S..  (2004)  1,2,4-triazolo[4,3-a]quinoxalin-1-one moiety as an attractive scaffold to develop new potent and selective human A3 adenosine receptor antagonists: synthesis, pharmacological, and ligand-receptor modeling studies.,  47  (14): [PMID:15214785] [10.1021/jm031136l]
    24. van Muijlwijk-Koezen JE, Timmerman H, Link R, van der Goot H, IJzerman AP..  (1998)  A novel class of adenosine A3 receptor ligands. 1. 3-(2-Pyridinyl)isoquinoline derivatives.,  41  (21): [PMID:9767636] [10.1021/jm980036q]
    25. Jacobson KA, van Galen PJ, Williams M..  (1992)  Adenosine receptors: pharmacology, structure-activity relationships, and therapeutic potential.,  35  (3): [PMID:1738138] [10.1021/jm00081a001]
    26. Shimada J, Suzuki F, Nonaka H, Karasawa A, Mizumoto H, Ohno T, Kubo K, Ishii A..  (1991)  8-(Dicyclopropylmethyl)-1,3-dipropylxanthine: a potent and selective adenosine A1 antagonist with renal protective and diuretic activities.,  34  (1): [PMID:1992150] [10.1021/jm00105a072]
    27. Bondavalli F, Botta M, Bruno O, Ciacci A, Corelli F, Fossa P, Lucacchini A, Manetti F, Martini C, Menozzi G, Mosti L, Ranise A, Schenone S, Tafi A, Trincavellic ML..  (2002)  Synthesis, molecular modeling studies, and pharmacological activity of selective A(1) receptor antagonists.,  45  (22): [PMID:12383013] [10.1021/jm0209580]
    28. Holschbach MH, Fein T, Krummeich C, Lewis RG, Wutz W, Schwabe U, Unterlugauer D, Olsson RA..  (1998)  A1 adenosine receptor antagonists as ligands for positron emission tomography (PET) and single-photon emission tomography (SPET).,  41  (4): [PMID:9484505] [10.1021/jm9705465]
    29. Holschbach MH, Fein T, Krummeich C, Lewis RG, Wutz W, Schwabe U, Unterlugauer D, Olsson RA..  (1998)  A1 adenosine receptor antagonists as ligands for positron emission tomography (PET) and single-photon emission tomography (SPET).,  41  (4): [PMID:9484505] [10.1021/jm9705465]
    30. Shamim MT, Ukena D, Padgett WL, Hong O, Daly JW..  (1988)  8-Aryl-and 8-cycloalkyl-1,3-dipropylxanthines: further potent and selective antagonists for A1-adenosine receptors.,  31  (3): [PMID:3346878] [10.1021/jm00398a020]
    31. van der Wenden EM, Ijzerman AP, Soudijn W..  (1992)  A steric and electrostatic comparison of three models for the agonist/antagonist binding site on the adenosine A1 receptor.,  35  (4): [PMID:1542091] [10.1021/jm00082a003]
    32. van den Nieuwendijk AM, Pietra D, Heitman L, Göblyös A, IJzerman AP..  (2004)  Synthesis and biological evaluation of 2,3,5-substituted [1,2,4]thiadiazoles as allosteric modulators of adenosine receptors.,  47  (3): [PMID:14736246] [10.1021/jm030863d]
    33. Camp D, Green JM, Kaiser SM, Moni RW, Townsend-Nicholson A, Schofield PR, Quinn RJ..  (1998)  Diimidazo[1,2-c:4',5'-e]pyrimidines: adenosine agonist activity demonstrated by microphysiometry.,  (6): [PMID:9871584] [10.1016/s0960-894x(98)00102-4]
    34. Akahane A, Katayama H, Mitsunaga T, Kato T, Kinoshita T, Kita Y, Kusunoki T, Terai T, Yoshida K, Shiokawa Y..  (1999)  Discovery of 6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)- pyridazinebutanoic acid (FK 838): a novel non-xanthine adenosine A1 receptor antagonist with potent diuretic activity.,  42  (5): [PMID:10072675] [10.1021/jm980671w]
    35. Shimada J, Suzuki F, Nonaka H, Ishii A..  (1992)  8-Polycycloalkyl-1,3-dipropylxanthines as potent and selective antagonists for A1-adenosine receptors.,  35  (5): [PMID:1548682] [10.1021/jm00083a018]
    36. Ilas J, Pecar S, Hockemeyer J, Euler H, Kirfel A, Müller CE..  (2005)  Development of spin-labeled probes for adenosine receptors.,  48  (6): [PMID:15771453] [10.1021/jm049513x]
    37. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Spanjersberg RF, Roerink SF, van den Hout G, Beukers MW, Brussee J, Ijzerman AP..  (2005)  A series of ligands displaying a remarkable agonistic-antagonistic profile at the adenosine A1 receptor.,  48  (6): [PMID:15771447] [10.1021/jm049597+]
    38. 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]
    39. Catarzi D, Colotta V, Varano F, Lenzi O, Filacchioni G, Trincavelli L, Martini C, Montopoli C, Moro S..  (2005)  1,2,4-Triazolo[1,5-a]quinoxaline as a versatile tool for the design of selective human A3 adenosine receptor antagonists: synthesis, biological evaluation, and molecular modeling studies of 2-(hetero)aryl- and 2-carboxy-substituted derivatives.,  48  (25): [PMID:16335918] [10.1021/jm0504149]
    40. Novellino E, Cosimelli B, Ehlardo M, Greco G, Iadanza M, Lavecchia A, Rimoli MG, Sala A, Da Settimo A, Primofiore G, Da Settimo F, Taliani S, La Motta C, Klotz KN, Tuscano D, Trincavelli ML, Martini C..  (2005)  2-(Benzimidazol-2-yl)quinoxalines: a novel class of selective antagonists at human A(1) and A(3) adenosine receptors designed by 3D database searching.,  48  (26): [PMID:16366607] [10.1021/jm050792d]
    41. Kalla RV, Elzein E, Perry T, Li X, Palle V, Varkhedkar V, Gimbel A, Maa T, Zeng D, Zablocki J..  (2006)  Novel 1,3-disubstituted 8-(1-benzyl-1H-pyrazol-4-yl) xanthines: high affinity and selective A2B adenosine receptor antagonists.,  49  (12): [PMID:16759111] [10.1021/jm051268+]
    42. Lenzi O, Colotta V, Catarzi D, Varano F, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Varani K, Marighetti F, Morizzo E, Moro S..  (2006)  4-amido-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-ones as new potent and selective human A3 adenosine receptor antagonists. synthesis, pharmacological evaluation, and ligand-receptor modeling studies.,  49  (13): [PMID:16789747] [10.1021/jm060373w]
    43. May BC, Zorn JA, Witkop J, Sherrill J, Wallace AC, Legname G, Prusiner SB, Cohen FE..  (2007)  Structure-activity relationship study of prion inhibition by 2-aminopyridine-3,5-dicarbonitrile-based compounds: parallel synthesis, bioactivity, and in vitro pharmacokinetics.,  50  (1): [PMID:17201410] [10.1021/jm061045z]
    44. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Westerhout J, Spangenberg T, Brussee J, Ijzerman AP..  (2007)  2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists.,  50  (4): [PMID:17300165] [10.1021/jm0607956]
    45. Colotta V, Catarzi D, Varano F, Capelli F, Lenzi O, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Pugliese AM, Pedata F, Schiesaro A, Morizzo E, Moro S..  (2007)  New 2-arylpyrazolo[3,4-c]quinoline derivatives as potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies.,  50  (17): [PMID:17665891] [10.1021/jm070123v]
    46. Da Settimo F, Primofiore G, Taliani S, Marini AM, La Motta C, Simorini F, Salerno S, Sergianni V, Tuccinardi T, Martinelli A, Cosimelli B, Greco G, Novellino E, Ciampi O, Trincavelli ML, Martini C..  (2007)  5-amino-2-phenyl[1,2,3]triazolo[1,2-a][1,2,4]benzotriazin-1-one: a versatile scaffold to obtain potent and selective A3 adenosine receptor antagonists.,  50  (23): [PMID:17927167] [10.1021/jm0708376]
    47. Slee DH, Zhang X, Moorjani M, Lin E, Lanier MC, Chen Y, Rueter JK, Lechner SM, Markison S, Malany S, Joswig T, Santos M, Gross RS, Williams JP, Castro-Palomino JC, Crespo MI, Prat M, Gual S, Díaz JL, Wen J, O'Brien Z, Saunders J..  (2008)  Identification of novel, water-soluble, 2-amino-N-pyrimidin-4-yl acetamides as A2A receptor antagonists with in vivo efficacy.,  51  (3): [PMID:18189346] [10.1021/jm070623o]
    48. Cosimelli B, Greco G, Ehlardo M, Novellino E, Da Settimo F, Taliani S, La Motta C, Bellandi M, Tuccinardi T, Martinelli A, Ciampi O, Trincavelli ML, Martini C..  (2008)  Derivatives of 4-amino-6-hydroxy-2-mercaptopyrimidine as novel, potent, and selective A3 adenosine receptor antagonists.,  51  (6): [PMID:18269230] [10.1021/jm701159t]
    49. van Veldhoven JP, Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Struensee-Link R, Beukers MW, Brussee J, IJzerman AP..  (2008)  A new generation of adenosine receptor antagonists: from di- to trisubstituted aminopyrimidines.,  16  (6): [PMID:18258439] [10.1016/j.bmc.2008.01.013]
    50. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP..  (2008)  Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity.,  51  (14): [PMID:18588282] [10.1021/jm701575k]
    51. Lambertucci C, Antonini I, Buccioni M, Dal Ben D, Kachare DD, Volpini R, Klotz KN, Cristalli G..  (2009)  8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands.,  17  (7): [PMID:19282184] [10.1016/j.bmc.2009.02.030]
    52. Colotta V, Lenzi O, Catarzi D, Varano F, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Pugliese AM, Traini C, Pedata F, Morizzo E, Moro S..  (2009)  Pyrido[2,3-e]-1,2,4-triazolo[4,3-a]pyrazin-1-one as a new scaffold to develop potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies.,  52  (8): [PMID:19301821] [10.1021/jm8014876]
    53. Schumacher B, Scholle S, Hölzl J, Khudeir N, Hess S, Müller CE..  (2002)  Lignans isolated from valerian: identification and characterization of a new olivil derivative with partial agonistic activity at A(1) adenosine receptors.,  65  (10): [PMID:12398547] [10.1021/np010464q]
    54. Raghu Prasad M, Raghuram Rao A, Shanthan Rao P, Rajan KS, Meena S, Madhavi K..  (2008)  Synthesis and adenosine receptor binding studies of some novel triazolothienopyrimidines.,  43  (3): [PMID:17602796] [10.1016/j.ejmech.2007.05.001]
    55. Mantri M, de Graaf O, van Veldhoven J, Göblyös A, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Link R, de Vries H, Beukers MW, Brussee J, Ijzerman AP..  (2008)  2-Amino-6-furan-2-yl-4-substituted nicotinonitriles as A2A adenosine receptor antagonists.,  51  (15): [PMID:18637670] [10.1021/jm701594y]
    56. Franchetti P, Cappellacci L, Vita P, Petrelli R, Lavecchia A, Kachler S, Klotz KN, Marabese I, Luongo L, Maione S, Grifantini M..  (2009)  N6-Cycloalkyl- and N6-bicycloalkyl-C5'(C2')-modified adenosine derivatives as high-affinity and selective agonists at the human A1 adenosine receptor with antinociceptive effects in mice.,  52  (8): [PMID:19317449] [10.1021/jm801456g]
    57. Colotta V, Catarzi D, Varano F, Lenzi O, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Traini C, Pugliese AM, Pedata F, Morizzo E, Moro S..  (2008)  Synthesis, ligand-receptor modeling studies and pharmacological evaluation of novel 4-modified-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-one derivatives as potent and selective human A3 adenosine receptor antagonists.,  16  (11): [PMID:18468446] [10.1016/j.bmc.2008.04.039]
    58. Bansal R, Kumar G, Gandhi D, Young LC, Harvey AL..  (2009)  Synthesis of a series of 8-(substituted-phenyl)xanthines and a study on the effects of substitution pattern of phenyl substituents on affinity for adenosine A(1) and A(2A) receptors.,  44  (5): [PMID:19036477] [10.1016/j.ejmech.2008.10.017]
    59. Mathew SC, Ghosh N, By Y, Berthault A, Virolleaud MA, Carrega L, Chouraqui G, Commeiras L, Condo J, Attolini M, Gaudel-Siri A, Ruf J, Parrain JL, Rodriguez J, Guieu R..  (2009)  Design, synthesis and biological evaluation of a bivalent micro opiate and adenosine A1 receptor antagonist.,  19  (23): [PMID:19836950] [10.1016/j.bmcl.2009.09.112]
    60. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]
    61. Scheiff AB, Yerande SG, El-Tayeb A, Li W, Inamdar GS, Vasu KK, Sudarsanam V, Müller CE..  (2010)  2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists.,  18  (6): [PMID:20188574] [10.1016/j.bmc.2010.01.072]
    62. Taliani S, La Motta C, Mugnaini L, Simorini F, Salerno S, Marini AM, Da Settimo F, Cosconati S, Cosimelli B, Greco G, Limongelli V, Marinelli L, Novellino E, Ciampi O, Daniele S, Trincavelli ML, Martini C..  (2010)  Novel N2-substituted pyrazolo[3,4-d]pyrimidine adenosine A3 receptor antagonists: inhibition of A3-mediated human glioblastoma cell proliferation.,  53  (10): [PMID:20408530] [10.1021/jm901785w]
    63. Sirisha B, Narsaiah B, Yakaiah T, Gayatri G, Sastry GN, Prasad MR, Rao AR..  (2010)  Synthesis and theoretical studies on energetics of novel N- and O- perfluoroalkyl triazole tagged thienopyrimidines--their potential as adenosine receptor ligands.,  45  (5): [PMID:20116907] [10.1016/j.ejmech.2009.12.075]
    64. Cheng F, Cheng F, Xu Z, Liu G, Tang Y..  (2010)  Insights into binding modes of adenosine A(2B) antagonists with ligand-based and receptor-based methods.,  45  (8): [PMID:20537438] [10.1016/j.ejmech.2010.04.039]
    65. 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.,  (10): [PMID:19734910] [10.1038/nchembio.215]
    66. 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.,  (5): [PMID:17417631] [10.1038/nchembio873]
    67. Giovannoni MP, Vergelli C, Cilibrizzi A, Crocetti L, Biancalani C, Graziano A, Dal Piaz V, Loza MI, Cadavid MI, Díaz JL, Gavaldà A..  (2010)  Pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as selective human A(1) adenosine receptor ligands.,  18  (22): [PMID:20937560] [10.1016/j.bmc.2010.09.043]
    68. PubChem BioAssay data set, 
    69. PubChem BioAssay data set, 
    70. PubChem BioAssay data set, 
    71. PubChem BioAssay data set, 
    72. PubChem BioAssay data set, 
    73. PubChem BioAssay data set, 
    74. 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]
    75. 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]
    76. PubChem BioAssay data set, 
    77. Taliani S, Pugliesi I, Barresi E, Simorini F, Salerno S, La Motta C, Marini AM, Cosimelli B, Cosconati S, Di Maro S, Marinelli L, Daniele S, Trincavelli ML, Greco G, Novellino E, Martini C, Da Settimo F..  (2012)  3-aryl-[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-one: a novel template for the design of highly selective A₂B adenosine receptor antagonists.,  55  (4): [PMID:22257095] [10.1021/jm201177b]
    78. 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]
    79. 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]
    80. Kozma E, Jayasekara PS, Squarcialupi L, Paoletta S, Moro S, Federico S, Spalluto G, Jacobson KA..  (2013)  Fluorescent ligands for adenosine receptors.,  23  (1): [PMID:23200243] [10.1016/j.bmcl.2012.10.112]
    81. Taliani S, Trincavelli ML, Cosimelli B, Laneri S, Severi E, Barresi E, Pugliesi I, Daniele S, Giacomelli C, Greco G, Novellino E, Martini C, Da Settimo F..  (2013)  Modulation of A2B adenosine receptor by 1-Benzyl-3-ketoindole derivatives.,  69  [PMID:24077183] [10.1016/j.ejmech.2013.09.001]
    82. 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]
    83. Dale CL, Hill SJ, Kellam B.  (2012)  New potent, short-linker BODIPY-630/650TM labelled fluorescent adenosine receptor agonists,  (3): [10.1039/C2MD00247G]
    84. Giovannoni MP, Ciciani G, Cilibrizzi A, Crocetti L, Daniele S, Di Cesare Mannelli L, Ghelardini C, Giacomelli C, Guerrini G, Martini C, Trincavelli ML, Vergelli C..  (2015)  Further studies on pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as potent and selective human A1 adenosine receptor antagonists.,  89  [PMID:25462223] [10.1016/j.ejmech.2014.10.020]
    85. Van der Walt MM, Terre'Blanche G..  (2015)  1,3,7-Triethyl-substituted xanthines--possess nanomolar affinity for the adenosine A1 receptor.,  23  (20): [PMID:26392370] [10.1016/j.bmc.2015.09.012]
    86. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J..  (2015)  Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.,  58  (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]
    87. 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]
    88. El Maatougui A, Azuaje J, González-Gómez M, Miguez G, Crespo A, Carbajales C, Escalante L, García-Mera X, Gutiérrez-de-Terán H, Sotelo E..  (2016)  Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes.,  59  (5): [PMID:26824742] [10.1021/acs.jmedchem.5b01586]
    89. 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]
    90. Doris A.Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Mariade Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow, Gerhard F. Ecker. K4DD drug target binding kinetics data,  [10.6019/CHEMBL3885741]
    91. Carbajales C, Azuaje J, Oliveira A, Loza MI, Brea J, Cadavid MI, Masaguer CF, García-Mera X, Gutiérrez-de-Terán H, Sotelo E..  (2017)  Enantiospecific Recognition at the A2B Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates.,  60  (8): [PMID:28368607] [10.1021/acs.jmedchem.7b00138]
    92. Köse M, Gollos S, Karcz T, Fiene A, Heisig F, Behrenswerth A, Kieć-Kononowicz K, Namasivayam V, Müller CE..  (2018)  Fluorescent-Labeled Selective Adenosine A2B Receptor Antagonist Enables Competition Binding Assay by Flow Cytometry.,  61  (10): [PMID:29681156] [10.1021/acs.jmedchem.7b01627]
    93. Cosimelli B, Greco G, Laneri S, Novellino E, Sacchi A, Collina S, Rossi D, Cosconati S, Barresi E, Taliani S, Trincavelli ML, Martini C..  (2018)  Studies on enantioselectivity of chiral 4-acetylamino-6-alkyloxy-2-alkylthiopyrimidines acting as antagonists of the human A3 adenosine receptor.,  (1): [PMID:30108902] [10.1039/C7MD00375G]
    94. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek.  (2020)  Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection,  [10.21203/rs.3.rs-23951/v1]
    95. Betti M, Catarzi D, Varano F, Falsini M, Varani K, Vincenzi F, Pasquini S, di Cesare Mannelli L, Ghelardini C, Lucarini E, Dal Ben D, Spinaci A, Bartolucci G, Menicatti M, Colotta V..  (2019)  Modifications on the Amino-3,5-dicyanopyridine Core To Obtain Multifaceted Adenosine Receptor Ligands with Antineuropathic Activity.,  62  (15): [PMID:31306001] [10.1021/acs.jmedchem.9b00106]
    96. Wei Y, Wang M, Li Y, Hong Z, Li D, Lin J..  (2020)  Identification of new potent A1 adenosine receptor antagonists using a multistage virtual screening approach.,  187  [PMID:31855793] [10.1016/j.ejmech.2019.111936]
    97. Janse van Rensburg HD, Legoabe LJ, Terre'Blanche G, Van der Walt MM..  (2019)  Methoxy substituted 2-benzylidene-1-indanone derivatives as A1 and/or A2A AR antagonists for the potential treatment of neurological conditions.,  10  (2): [PMID:30881617] [10.1039/C8MD00540K]
    98. 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]
    99. 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]
    100. Mallo-Abreu A, Prieto-Díaz R, Jespers W, Azuaje J, Majellaro M, Velando C, García-Mera X, Caamaño O, Brea J, Loza MI, Gutiérrez-de-Terán H, Sotelo E..  (2020)  Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists.,  63  (14): [PMID:32573250] [10.1021/acs.jmedchem.0c00564]
    101. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]
    102. Talele TT.  (2020)  Opportunities for Tapping into Three-Dimensional Chemical Space through a Quaternary Carbon.,  63  (22): [PMID:32805118] [10.1021/acs.jmedchem.0c00829]
    103. Majellaro M,Jespers W,Crespo A,Núñez MJ,Novio S,Azuaje J,Prieto-Díaz R,Gioé C,Alispahic B,Brea J,Loza MI,Freire-Garabal M,Garcia-Santiago C,Rodríguez-García C,García-Mera X,Caamaño O,Fernandez-Masaguer C,Sardina JF,Stefanachi A,El Maatougui A,Mallo-Abreu A,Åqvist J,Gutiérrez-de-Terán H,Sotelo E.  (2021)  3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition.,  64  (1.0): [PMID:33372800] [10.1021/acs.jmedchem.0c01431]
    104. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]
    105. Comeo E, Trinh P, Nguyen AT, Nowell CJ, Kindon ND, Soave M, Stoddart LA, White JM, Hill SJ, Kellam B, Halls ML, May LT, Scammells PJ..  (2021)  Development and Application of Subtype-Selective Fluorescent Antagonists for the Study of the Human Adenosine A1 Receptor in Living Cells.,  64  (10.0): [PMID:33724031] [10.1021/acs.jmedchem.0c02067]
    106. Val C, Rodríguez-García C, Prieto-Díaz R, Crespo A, Azuaje J, Carbajales C, Majellaro M, Díaz-Holguín A, Brea JM, Loza MI, Gioé-Gallo C, Contino M, Stefanachi A, García-Mera X, Estévez JC, Gutiérrez-de-Terán H, Sotelo E..  (2022)  Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A1 Antagonists.,  65  (3.0): [PMID:35068155] [10.1021/acs.jmedchem.1c01636]
    107.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]
    108.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Multiplex),  [10.6019/CHEMBL5058577]
    109. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]
    110. Suchankova A, Stampelou M, Koutsouki K, Pousias A, Dhingra L, Barkan K, Pouli N, Marakos P, Tenta R, Kolocouris A, Lougiakis N, Ladds G..  (2022)  Discovery of a High Affinity Adenosine A1/A3 Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-d]pyridazine Scaffold.,  13  (6.0): [PMID:35707146] [10.1021/acsmedchemlett.2c00052]
    111. EUbOPEN.  (2023)  GPCR results for EUbOPEN Chemogenomics Library 3,  [10.6019/CHEMBL5209801]
    112. Faudone G, Arifi S, Merk D..  (2021)  The Medicinal Chemistry of Caffeine.,  64  (11.0): [PMID:34019396] [10.1021/acs.jmedchem.1c00261]