Molecule Details
| InChIKey | WHQCHUCQKNIQEC-UHFFFAOYSA-N |
|---|---|
| Compound Name | Benzbromarone |
| Canonical SMILES | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.97 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12319 |
|---|---|
| Drug Name | Benzbromarone |
| CAS Number | 3562-84-3 |
| Groups | approved investigational withdrawn |
| ATC Codes | M04AB03 |
| Description | Benzbromarone has been used in trials studying the basic science and treatment of Heart Failure, Hyperuricemia, Chronic Kidney Disease, Abnormal Renal Function, and Gout and Asymptomatic Hyperuricemia. |
Categories: Antigout Preparations Antirheumatic Agents BSEP/ABCB11 Substrates Benzofurans Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 inhibitors (strength unknown) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Musculo-Skeletal System OATP1B1/SLCO1B1 Inhibitors Organic Anion Transporting Polypeptide 2B1 Inhibitors Preparations Increasing Uric Acid Excretion Uricosuric Agents
Cross-references: BindingDB: 50158460 ChEBI: 3023 CHEMBL388590 ChemSpider: 2243 D01056 PDB: R75 PubChem:2333 PubChem:347828582 RxCUI: 1385 Wikipedia: Benzbromarone ZINC: ZINC000000608205
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P11712 | CYP2C9 | Homo sapiens | Human | PF00067 | 7.7 | Ki | ChEMBL;BindingDB |
| Q04828 | AKR1C1 | Homo sapiens | Human | PF00248 | 7.3 | IC50 | ChEMBL;BindingDB |
| P33527 | ABCC1 | Homo sapiens | Human | PF00664 PF00005 PF24357 | 6.7 | Ki | ChEMBL |
| P02766 | TTR | Homo sapiens | Human | PF00576 | 6.7 | Kd | ChEMBL |
| Q9UNQ0 | ABCG2 | Homo sapiens | Human | PF01061 PF19055 PF00005 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q96S37 | SLC22A12 | Homo sapiens | Human | PF07690 | 6.7 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| Q5XXA6 | ANO1 | Anoctamin-1 | antagonist | targets |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | targets |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | targets |
| Q96S37 | SLC22A12 | Solute carrier family 22 member 12 | inhibitor | targets |
| P33527 | ABCC1 | Multidrug resistance-associated protein 1 | stimulator | targets |
| O94956 | SLCO2B1 | Solute carrier organic anion transporter family member 2B1 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| O95342 | ABCB11 | Bile salt export pump | substrate | transporters |