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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory, indometacin derivatives | 2008 | 27035-30-9 |
| Molecule | Description |
|---|---|
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,EGFR,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAPK10,MAPK7,MAPKAPK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC,TEK | 26 | |||
| kinase-selectivity-class | ACVR2B,AXL,EIF2AK3,PDK4,TTK | 5 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 2.965 | Moderate | 0.79 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| rat-kpuu-brain | Rat brain Kpuu | 0.136 | % | Moderate | 0.79 |
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| Source | Code | Description |
|---|---|---|
| ATC | M01AB13 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Acetic acid derivatives and related substances |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| CHEBI has role | CHEBI:35544 | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 9.7 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 5.55 | CHEMBL | |||||
| Arachidonate 5-lipoxygenase | Enzyme | IC50 | 5.12 | CHEMBL | |||||
| Cyclooxygenase | Enzyme | IC50 | 5.96 | CHEMBL |
| ID | Source |
|---|---|
| D07266 | KEGG_DRUG |
| C2698676 | UMLSCUI |
| CHEBI:76255 | CHEBI |
| CHEMBL295829 | ChEMBL_ID |
| DB13308 | DRUGBANK_ID |
| 33675 | PUBCHEM_CID |
| 4223 | INN_ID |
| 8G02RSW5CM | UNII |
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