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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 3506 | 54-47-7 |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT2,AKT3,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT1,FLT3,GRK2,GRK3,GSK3B,IGF1R,IKBKB,ITK,JAK1,JAK2,JAK3,KDR,MAP2K6,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MTOR,NTRK1,NTRK2,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ZAP70 | 66 | |||
| kinase-selectivity-class | AURKA,AURKB,AXL,BMX,BRAF,CDK1,CDK4,CDK9,DDR1,EPHB4,ERBB2,GRK2,IRAK1,IRAK3,MAP2K6,MAP3K21,MAPK7,PIK3CD,PRKDC,STK33,SYK,TEK,TGFBR1,ZAP70 | 24 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| None | FDA |
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| Source | Code | Description |
|---|---|---|
| ATC | A11HA06 | ALIMENTARY TRACT AND METABOLISM VITAMINS OTHER PLAIN VITAMIN PREPARATIONS Other plain vitamin preparations |
| MeSH PA | D014803 | Vitamin B Complex |
| MeSH PA | D014815 | Vitamins |
| MeSH PA | D018977 | Micronutrients |
| CHEBI has role | CHEBI:23357 | cofactor |
| CHEBI has role | CHEBI:75771 | mouse metabolite |
| CHEBI has role | CHEBI:75772 | <em>Saccharomyces cerevisiae </em> metabolite |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77746 | human metabolite |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.56 | acidic |
| pKa2 | 6.61 | acidic |
| pKa3 | 8.45 | acidic |
| pKa4 | 3.78 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | Ion channel | IC50 | 5 | CHEMBL | |||||
| Low molecular weight phosphotyrosine protein phosphatase | Enzyme | Ki | 4.89 | CHEMBL |
| ID | Source |
|---|---|
| 4024929 | VUID |
| N0000023490 | NUI |
| 41468-25-1 | SECONDARY_CAS_RN |
| 4024929 | VANDF |
| CHEBI:18405 | CHEBI |
| PLP | PDB_CHEM_ID |
| PXL | PDB_CHEM_ID |
| CHEMBL3181870 | ChEMBL_ID |
| CHEMBL82202 | ChEMBL_ID |
| DB00114 | DRUGBANK_ID |
| 5V5IOJ8338 | UNII |
| 9002 | RXNORM |
| 227241 | MMSL |
| 30462 | MMSL |
| 327587 | MMSL |
| 003448 | NDDF |
| 019440 | NDDF |
| 259663004 | SNOMEDCT_US |
| 430926008 | SNOMEDCT_US |
| 770955002 | SNOMEDCT_US |
| C0034266 | UMLSCUI |
| D011732 | MESH_DESCRIPTOR_UI |
| C0034263 | UMLSCUI |
| DB00147 | DRUGBANK_ID |
| 1051 | PUBCHEM_CID |
| 66-72-8 | SECONDARY_CAS_RN |
| 5249 | IUPHAR_LIGAND_ID |
| 1050 | PUBCHEM_CID |
| D011730 | MESH_DESCRIPTOR_UI |
| CHEBI:17310 | CHEBI |
| 5V5IOJ8338 | INXIGHT DRUGS |
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