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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1811 | 500-44-7 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT2,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3B,ITK,JAK1,JAK2,JAK3,KDR,KIT,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK1,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIM2,PLK1,PLK2,PLK3,PLK4,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 63 | |||
| kinase-selectivity-class | ACVR2B,AXL,CDK9,EIF2AK3,EPHB4,GRK2,MAP2K6,MAP3K14,MAPK7,MAPK8,PIK3CB,PRKDC,STK33,TEK,TGFBR1 | 15 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| CHEBI has role | CHEBI:59997 | EC 1.14.18.1 (tyrosinase) inhibitor |
| CHEBI has role | CHEBI:76924 | plant metabolite |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.03 | acidic |
| pKa2 | 9.0 | acidic |
| pKa3 | 6.51 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Tyrosinase | Enzyme | IC50 | 5.43 | WOMBAT-PK | |||||
| Serine hydroxymethyltransferase, cytosolic | Enzyme | WOMBAT-PK | |||||||
| Deoxyhypusine hydroxylase | Enzyme | IC50 | 5.30 | CHEMBL | |||||
| Ribonucleoside-diphosphate reductase large subunit | Enzyme | IC50 | 4.39 | WOMBAT-PK | |||||
| Polyphenol oxidase 2 | Enzyme | IC50 | 5.43 | CHEMBL |
| ID | Source |
|---|---|
| C0026153 | UMLSCUI |
| MMS | PDB_CHEM_ID |
| CHEMBL251433 | ChEMBL_ID |
| DB01055 | DRUGBANK_ID |
| CHEMBL245416 | ChEMBL_ID |
| CHEMBL502477 | ChEMBL_ID |
| D008898 | MESH_DESCRIPTOR_UI |
| 440473 | PUBCHEM_CID |
| Z46B1LUI5N | UNII |
| 87931005 | SNOMEDCT_US |
| CHEBI:29063 | CHEBI |
| Z46B1LUI5N | INXIGHT DRUGS |
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