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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 412 | 521-74-4 |
| Dose | Unit | Route |
|---|---|---|
| 0.10 | g | V |
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT2,AKT3,ALK,AURKA,AURKB,AURKC,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK19,CDK2,CDK4,CDK5,CDK7,CDK9,CLK4,CSF1R,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3A,GSK3B,IKBKB,IRAK1,ITK,JAK1,JAK2,JAK3,KDR,KIT,MAP2K6,MAP3K1,MAP3K10,MAP3K11,MAP3K14,MAP3K21,MAP3K7,MAP4K1,MAP4K3,MAPK1,MAPK10,MAPK12,MAPK7,MAPK8,MAPK9,MAPKAPK2,MAPKAPK5,MARK4,MELK,MET,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM1,PIM2,PIM3,PRKAA1,PRKCD,PRKDC,SGK1,SIK2,SIK3,STK10,STK17A,STK33,SYK,TEK,TGFBR1,TTK,UHMK1,ULK1,ULK2,ZAP70 | 93 | |||
| kinase-selectivity-class | ACVR2B,AURKC,AXL,BRAF,CDK9,DYRK1B,EIF2AK3,EPHB4,GRK2,MAP2K6,MAPK12,MAPK7,MARK4,PIK3CB,SIK2,STK33,SYK,TEK,TTK | 19 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | A07AX01 | ALIMENTARY TRACT AND METABOLISM ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS INTESTINAL ANTIINFECTIVES Other intestinal antiinfectives |
| ATC | G01AC06 | GENITO URINARY SYSTEM AND SEX HORMONES GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS Quinoline derivatives |
| ATC | P01AA01 | ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS ANTIPROTOZOALS AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES Hydroxyquinoline derivatives |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.55 | acidic |
| pKa2 | 2.9 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Enzyme | IC50 | 5.39 | CHEMBL | |||||
| Beta-lactamase NDM-1 | Enzyme | IC50 | 5.38 | CHEMBL |
| ID | Source |
|---|---|
| D07109 | KEGG_DRUG |
| C0054157 | UMLSCUI |
| CHEBI:109543 | CHEBI |
| CHEMBL223448 | ChEMBL_ID |
| DB13536 | DRUGBANK_ID |
| C002276 | MESH_SUPPLEMENTAL_RECORD_UI |
| 2453 | PUBCHEM_CID |
| 1244 | INN_ID |
| UK4C618C8T | UNII |
| 006332 | NDDF |
None