Molecule Details
| InChIKey | JDUBGYFRJFOXQC-KRWDZBQOSA-N |
|---|---|
| Compound Name | Capivasertib |
| Canonical SMILES | NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.84 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12218 |
|---|---|
| Drug Name | Capivasertib |
| CAS Number | 1143532-39-1 |
| Groups | approved investigational |
| ATC Codes | L01EX27 |
| Description | Hormone receptor (HR) positive, especially estrogen receptor-positive, HER2-negative breast cancer is the most common subtype of metastatic breast cancer, resulting in more than 400,000 deaths annually. Although endocrine-based therapy is the first line of treatment, resistance eventually emerges, l... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates MATE 1 Inhibitors MATE 2 Inhibitors MATE inhibitors OAT3/SLC22A8 Inhibitors OATP1B1/SLCO1B1 Inhibitors OATP1B3 inhibitors OCT2 Inhibitors Protein Kinase Inhibitors Proto-Oncogene Proteins c-akt, antagonists & inhibitors UGT2B7 substrates
Cross-references: BindingDB: 50427349 CHEMBL2325741 ChemSpider: 28189073 Drugs Product Database (DPD): 23920 PDB: 0XZ PubChem:25227436 PubChem:347828497 RxCUI: 2669967 Wikipedia: Capivasertib ZINC: ZINC000043204023
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P31749 | AKT1 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 8.5 | IC50 | ChEMBL;BindingDB |
| P31751 | AKT2 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 8.2 | IC50 | ChEMBL;BindingDB |
| Q9Y243 | AKT3 | Homo sapiens | Human | PF00169 PF00069 PF00433 | 8.2 | IC50 | ChEMBL;BindingDB |
| O75116 | ROCK2 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.9 | IC50 | ChEMBL |
| P22694 | PRKACB | Homo sapiens | Human | PF00069 | 6.6 | Kd | ChEMBL |
| Q13976 | PRKG1 | Homo sapiens | Human | PF00027 PF16808 PF00069 | 6.5 | Kd | ChEMBL |
| P53667 | LIMK1 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.5 | Kd | ChEMBL |
| P17612 | PRKACA | Homo sapiens | Human | PF00069 | 6.4 | Kd | ChEMBL |
| P49759 | CLK1 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| P53671 | LIMK2 | Homo sapiens | Human | PF00412 PF00595 PF07714 | 6.3 | Kd | ChEMBL |
| Q9HAZ1 | CLK4 | Homo sapiens | Human | PF00069 | 6.3 | Kd | ChEMBL |
| Q13464 | ROCK1 | Homo sapiens | Human | PF25346 PF00069 PF08912 | 6.2 | IC50 | ChEMBL |
| P11362 | FGFR1 | Homo sapiens | Human | PF07679 PF00047 PF07714 | 6.1 | Kd | ChEMBL |
DrugBank Target Actions (12)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P16662 | UGT2B7 | UDP-glucuronosyltransferase 2B7 | substrate | enzymes |
| P31749 | AKT1 | RAC-alpha serine/threonine-protein kinase | inhibitor | targets |
| P31751 | AKT2 | RAC-beta serine/threonine-protein kinase | inhibitor | targets |
| Q9Y243 | AKT3 | RAC-gamma serine/threonine-protein kinase | inhibitor | targets |
| O15244 | SLC22A2 | Solute carrier family 22 member 2 | inhibitor | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | 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 |