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ID: ALA5092058
Max Phase: Preclinical
Molecular Formula: C16H15ClF2N6O
Molecular Weight: 380.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
Standard InChI: InChI=1S/C16H15ClF2N6O/c1-9(3-4-20)23-7-10(2)25-13(16(23)26)5-11(21-25)8-24-14(17)6-12(22-24)15(18)19/h5-7,9,15H,3,8H2,1-2H3/t9-/m1/s1
Standard InChI Key: BEBDKSYNJJVZSO-SECBINFHSA-N
Associated Targets(Human)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)
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INSR Tclin Insulin receptor (5558 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KCNH2 Tclin HERG (29587 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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KCNQ1 Tclin Voltage-gated potassium channel subunit Kv7.1 (147 Activities)
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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
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GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
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GRIN2C Tclin Glutamate [NMDA] receptor subunit epsilon 3 (47 Activities)
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GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 Activities)
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GRIN1 Tclin Ionotropic glutamate receptor NMDA 1/2C (19 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GRIN1 Tclin Ionotropic glutamate receptor NMDA 1/2D (23 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BRPF1 Tchem Peregrin (2217 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 380.79 | Molecular Weight (Monoisotopic): 380.0964 | AlogP: 3.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.16 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.58 |
References
| 1. SGC Frankfurt. (2022) Data for DCP probe TP-050, [10.6019/CHEMBL5058641] |
| 2. Sakurai F, Yukawa T, Kina A, Murakami M, Takami K, Morimoto S, Seto M, Kamata M, Yamashita T, Nakashima K, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T.. (2022) Discovery of Pyrazolo[1,5-a]pyrazin-4-ones as Potent and Brain Penetrant GluN2A-Selective Positive Allosteric Modulators Reducing AMPA Receptor Binding Activity., 56 [PMID:35051811] [10.1016/j.bmc.2021.116576] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(3):