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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibuprofen derivatives | 3851 | 51146-56-6 |
| Molecule | Description |
|---|---|
|
Synonyms:
|
|
| Dose | Unit | Route |
|---|---|---|
| 0.80 | g | O |
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.983 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.254 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 157.036 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 12.023 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 1.220 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 2.730 | % | High | 1 |
| herg | hERG pIC50 | 4.095 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 12.503 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 4.457 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 1.140 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,IKBKB,ITK,MAP2K6,MAP3K21,MAP3K7,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,SIK2,STK33,SYK,TEK,TGFBR1,ZAP70 | 36 | |||
| kinase-selectivity-class | AXL,EIF2AK3,GRK2 | 3 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.504 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 137.721 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 6.060 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.134 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | High | 1 | |
| pppb | Pig plasma protein binding (% unbound) | 1.720 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 51.642 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 89.220 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 1.250 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 816.582 | uM | High | 1 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Hemianopia | 134.31 | 47.38 | 22 | 776 | 2060 | 90625589 |
| White blood cell count decreased | 65.51 | 47.38 | 31 | 767 | 167078 | 90460571 |
| Skin fissures | 60.38 | 47.38 | 17 | 781 | 20792 | 90606857 |
| Sopor | 53.18 | 47.38 | 16 | 782 | 24628 | 90603021 |
| Ascites | 50.24 | 47.38 | 18 | 780 | 47722 | 90579927 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Hemianopia | 121.10 | 41.35 | 21 | 923 | 2847 | 110585508 |
| Skin fissures | 53.77 | 41.35 | 16 | 928 | 24442 | 110563913 |
| White blood cell count decreased | 51.51 | 41.35 | 29 | 915 | 229361 | 110358994 |
| Sopor | 43.52 | 41.35 | 15 | 929 | 36531 | 110551824 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AE14 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Propionic acid derivatives |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 | |
| Rheumatoid arthritis | indication | 69896004 | DOID:7148 |
| Headache disorder | indication | 230461009 | |
| Dysmenorrhea | indication | 266599000 | |
| Fever | indication | 386661006 | |
| Osteoarthritis | indication | 396275006 | |
| Juvenile rheumatoid arthritis | indication | 410795001 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.37 | 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 | 6.14 | CHEMBL | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 7.01 | CHEMBL | |||||
| Aldo-keto reductase family 1 member C2 | Enzyme | IC50 | 4.37 | CHEMBL | |||||
| Aldo-keto reductase family 1 member C3 | Enzyme | IC50 | 4.49 | CHEMBL | |||||
| Prostaglandin G/H synthase 1 | Enzyme | IC50 | 5.83 | CHEMBL | |||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 5.82 | CHEMBL |
| ID | Source |
|---|---|
| D03715 | KEGG_DRUG |
| C2714681 | UMLSCUI |
| CHEBI:43415 | CHEBI |
| IBP | PDB_CHEM_ID |
| CHEMBL175 | ChEMBL_ID |
| DB09213 | DRUGBANK_ID |
| 39912 | PUBCHEM_CID |
| C539402 | MESH_SUPPLEMENTAL_RECORD_UI |
| 6426 | INN_ID |
| 671DKG7P5S | UNII |
| 006963 | NDDF |
| 418027007 | SNOMEDCT_US |
| 418868002 | SNOMEDCT_US |
| 671DKG7P5S | INXIGHT DRUGS |
None