Molecule Details
| InChIKey | GKHIVNAUVKXIIY-UHFFFAOYSA-N |
|---|---|
| Compound Name | 2-(3-(4-(1H-Indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)acetamide |
| Canonical SMILES | CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.62 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB16703 |
|---|---|
| Drug Name | Belumosudil |
| CAS Number | 911417-87-3 |
| Groups | approved investigational |
| ATC Codes | L04AA48 |
| Description | Belumosudil is used in the treatment of chronic graft-versus-host disease (GVHD) and has been investigated for the treatment of pulmonary arterial hypertension.[A236634] It is an inhibitor of rho-associated coiled-coil-containing protein kinases (ROCK), with significantly more selectivity for ROCK2 ... |
Categories: Acetates Acids, Acyclic Amides Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 inhibitors (strength unknown) Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Immunosuppressive Agents OATP1B1/SLCO1B1 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates Protein Kinase Inhibitors Selective Immunosuppressants UGT1A1 Inhibitors UGT1A9 Inhibitors UGT1A9 Substrates
Cross-references: BindingDB: 322155 CHEMBL2005186 ChemSpider: 10124479 Drugs Product Database (DPD): 23710 D11815 PDB: ICQ RxCUI: 2564025 Wikipedia: Belumosudil ZINC: ZINC000063298464
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 7.2 | Ki | ChEMBL;BindingDB |
| P68400 | CSNK2A1 | Homo sapiens | Human | PF00069 | 7.0 | Ki | ChEMBL |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.3 | Ki | ChEMBL;BindingDB |
| P51451 | BLK | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.0 | Ki | ChEMBL |
DrugBank Target Actions (17)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | Alpha-1-acid glycoprotein 1 | binder | carriers |
| P02768 | ALB | Albumin | binder | carriers |
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | inhibitor | enzymes |
| P22309 | UGT1A1 | UDP-glucuronosyltransferase 1A1 | inhibitor | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inhibitor | enzymes |
| O60656 | O60656 | UDP-glucuronosyltransferase 1A9 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| O75116 | ROCK2 | Rho-associated protein kinase 2 | inhibitor | targets |
| Q13464 | ROCK1 | Rho-associated protein kinase 1 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |