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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 4731 | 602-41-5 |
None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,BRAF,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAPK10,MAPK7,NTRK2,PDK1,PDK2,PDK4,PIK3CA,PIK3CB,PRKDC,TEK,TGFBR1,ZAP70 | 23 | |||
| kinase-selectivity-class | AXL,MAP2K6,PDK1 | 3 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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 |
|---|---|---|---|---|---|---|
| Cholestasis | 63.61 | 45.02 | 22 | 1134 | 36277 | 90591014 |
| Hepatocellular injury | 56.39 | 45.02 | 19 | 1137 | 28939 | 90598352 |
| Vitamin B12 deficiency | 46.16 | 45.02 | 12 | 1144 | 7474 | 90619817 |
| 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 |
|---|---|---|---|---|---|---|
| Poisoning deliberate | 59.70 | 38.40 | 19 | 1281 | 10115 | 42609920 |
| Panic attack | 46.20 | 38.40 | 16 | 1284 | 11029 | 42609006 |
| Accidental poisoning | 39.92 | 38.40 | 9 | 1291 | 1287 | 42618748 |
| 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 |
|---|---|---|---|---|---|---|
| Poisoning deliberate | 51.03 | 36.18 | 20 | 2471 | 26311 | 110560497 |
| Angioedema | 47.90 | 36.18 | 29 | 2462 | 98471 | 110488337 |
| Hepatocellular injury | 47.33 | 36.18 | 23 | 2468 | 50619 | 110536189 |
| Palatal oedema | 45.71 | 36.18 | 10 | 2481 | 1690 | 110585118 |
| Erythema | 44.65 | 36.18 | 43 | 2448 | 291404 | 110295404 |
| Melaena | 43.43 | 36.18 | 24 | 2467 | 68733 | 110518075 |
| Cholestasis | 42.07 | 36.18 | 23 | 2468 | 64495 | 110522313 |
| Pancreas infection | 37.92 | 36.18 | 7 | 2484 | 502 | 110586306 |
| Accidental poisoning | 36.79 | 36.18 | 9 | 2482 | 2478 | 110584330 |
None
| Source | Code | Description |
|---|---|---|
| ATC | M03BX05 | MUSCULO-SKELETAL SYSTEM MUSCLE RELAXANTS MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS Other centrally acting agents |
| ATC | M03BX55 | MUSCULO-SKELETAL SYSTEM MUSCLE RELAXANTS MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS Other centrally acting agents |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Spasticity | indication | 221360009 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.22 | acidic |
| pKa2 | 12.23 | acidic |
| pKa3 | 12.92 | acidic |
| pKa4 | 13.44 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| GABA-A receptor alpha-1/beta-2/gamma-2 | Ion channel | NEGATIVE MODULATOR | IC50 | 6.70 | SCIENTIFIC LITERATURE | ||||
| GABA A receptor alpha-2/beta-2/gamma-2 | Ion channel | NEGATIVE MODULATOR | IC50 | 6.89 | SCIENTIFIC LITERATURE | ||||
| GABA A receptor alpha-1/beta-1/gamma-2 | Ion channel | NEGATIVE MODULATOR | IC50 | 6.82 | SCIENTIFIC LITERATURE | ||||
| GABA-A receptor; anion channel | Ion channel | IC50 | 5.72 | CHEMBL |
| ID | Source |
|---|---|
| D07276 | KEGG_DRUG |
| CHEBI:94557 | CHEBI |
| CHEMBL213907 | ChEMBL_ID |
| C004280 | MESH_SUPPLEMENTAL_RECORD_UI |
| DB11582 | DRUGBANK_ID |
| T1X8S697GT | UNII |
| 38085 | RXNORM |
| 005350 | NDDF |
| 1173015002 | SNOMEDCT_US |
| 735241007 | SNOMEDCT_US |
| C0076456 | UMLSCUI |
| 671 | INN_ID |
| 9915886 | PUBCHEM_CID |
| T1X8S697GT | INXIGHT DRUGS |
None