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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 4728 | 120210-48-2 |
| Molecule | Description |
|---|---|
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Synonyms:
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None
| Property | Value | Reference |
|---|---|---|
| Vd (Volume of distribution) | 0.11 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.06 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.01 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 22.70 hours | Lombardo F, Berellini G, Obach RS |
| BA (Bioavailability) | 89 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2A,ACVR2B,ACVRL1,AKT3,ALK,AURKA,AURKB,AURKC,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK1,CDK2,CDK5,CDK9,CHEK1,CLK4,CSF1R,DDR1,DYRK1B,EGFR,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,GRK3,GSK3A,GSK3B,HIPK2,IKBKB,IRAK1,ITK,JAK1,JAK2,KIT,MAP2K6,MAP3K1,MAP3K10,MAP3K11,MAP3K21,MAP3K3,MAP3K7,MAP4K1,MAP4K3,MAPK10,MAPK12,MAPK7,MAPK9,MAPKAPK2,MARK4,MELK,MET,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM1,PIM2,PIM3,PRKAA1,PRKAA2,PRKCD,PRKDC,SGK1,SIK2,SIK3,STK10,STK33,SYK,TEK,TGFBR1,TTK,ULK1,ULK2 | 84 | |||
| kinase-selectivity-class | ACVR2A,ACVR2B,ALK,AURKA,AURKB,AURKC,AXL,BRAF,CAMK2B,CAMK2D,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FGFR1,FLT3,GRK2,GSK3A,IRAK1,JAK1,JAK2,MAP2K3,MAP2K6,MAP3K11,MAP3K14,MAP3K2,MAP3K21,MAP3K7,MAP4K1,MAPK1,MAPK12,MAPK7,MARK4,PRKDC,SGK1,SIK2,SIK3,STK10,STK33,SYK,TEK,TGFBR1,TTK,ULK1 | 46 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AX23 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Other antiinflammatory and antirheumatic agents, non-steroids |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D016861 | Cyclooxygenase Inhibitors |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35544 | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Rheumatoid arthritis | indication | 69896004 | DOID:7148 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.03 | acidic |
| pKa2 | 13.31 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 6.57 | DRUG MATRIX | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 7.26 | DRUG MATRIX | |||||
| Cytochrome P450 2C9 | Enzyme | IC50 | 6.16 | DRUG MATRIX | |||||
| Cytochrome P450 1A2 | Enzyme | IC50 | 6 | DRUG MATRIX | |||||
| Inward rectifier potassium channel 4 | Ion channel | ACTIVATOR | EC50 | 6.40 | IUPHAR | ||||
| Cyclooxygenase | Enzyme | IC50 | 8 | CHEMBL | |||||
| Arachidonate 5-lipoxygenase | Enzyme | IC50 | 5.05 | CHEMBL | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 5.59 | CHEMBL | |||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 5.08 | CHEMBL |
| ID | Source |
|---|---|
| D06072 | KEGG_DRUG |
| 119784-94-0 | SECONDARY_CAS_RN |
| CHEBI:35847 | CHEBI |
| I2U | PDB_CHEM_ID |
| CHEMBL1908355 | ChEMBL_ID |
| CHEMBL2104833 | ChEMBL_ID |
| C062866 | MESH_SUPPLEMENTAL_RECORD_UI |
| 2395 | IUPHAR_LIGAND_ID |
| DB13481 | DRUGBANK_ID |
| 9K7CJ74ONH | UNII |
| 008173 | NDDF |
| 008174 | NDDF |
| C0076092 | UMLSCUI |
| 6421 | INN_ID |
| 60712 | PUBCHEM_CID |
| 9K7CJ74ONH | INXIGHT DRUGS |
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