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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 3639 | 63-39-8 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,GRK2,GSK3B,ITK,JAK2,JAK3,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAPK10,MAPK7,MAPKAPK2,MTOR,NTRK1,NTRK2,PDK1,PDK2,PIK3CB,PIK3CD,PIM2,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1 | 45 | |||
| kinase-selectivity-class | AXL,BRAF,CDK4,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,GRK2,IKBKB,JAK2,MAP2K6,MAP3K14,MAP3K2,MAPK7,MAPK8,PIK3CB,PRKDC,STK33,SYK,TEK,TGFBR1,TTK,ZAP70 | 25 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.0 | acidic |
| pKa2 | 3.35 | acidic |
| pKa3 | 6.05 | acidic |
| pKa4 | 9.23 | acidic |
| pKa5 | 11.76 | acidic |
| pKa6 | 13.81 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | GPCR | AGONIST | EC50 | 6.30 | IUPHAR | ||||
| P2Y purinoceptor 6 | GPCR | AGONIST | EC50 | 5.20 | IUPHAR | ||||
| P2Y purinoceptor 2 | GPCR | AGONIST | EC50 | 8.10 | IUPHAR | ||||
| P2Y purinoceptor 11 | GPCR | AGONIST | EC50 | 5.20 | IUPHAR | ||||
| P2X purinoceptor 3 | Ion channel | Ki | 5.58 | PDSP | |||||
| P2Y purinoceptor 4 | GPCR | AGONIST | EC50 | 5.60 | IUPHAR |
| ID | Source |
|---|---|
| CHEBI:15713 | CHEBI |
| CHEMBL336296 | ChEMBL_ID |
| DB04005 | DRUGBANK_ID |
| C0042010 | UMLSCUI |
| D014544 | MESH_DESCRIPTOR_UI |
| UTP | PDB_CHEM_ID |
| 6133 | PUBCHEM_CID |
| 1734 | IUPHAR_LIGAND_ID |
| 05161190OB | UNII |
| 2J9UL5LN5R | UNII |
| GM3E161I3C | UNII |
| KP113C7B9H | UNII |
| UT0S826Z60 | UNII |
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