Molecule Details
| InChIKey | YOVVNQKCSKSHKT-HNNXBMFYSA-N |
|---|---|
| Compound Name | Apitolisib |
| Canonical SMILES | Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.94 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12180 |
|---|---|
| Drug Name | Apitolisib |
| CAS Number | 1032754-93-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Apitolisib has been used in trials studying the treatment of Solid Cancers, Breast Cancer, Prostate Cancer, Renal Cell Carcinoma, and Endometrial Carcinoma, among others. |
Categories: Phosphatidylinositol 3-Kinases, antagonists & inhibitors
Cross-references: BindingDB: 50358204 CHEMBL1922094 ChemSpider: 26325996 PDB: 980 PubChem:25254071 PubChem:347828467 ZINC: ZINC000059224388
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 8.3 | IC50 | ChEMBL;BindingDB |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 8.2 | IC50 | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 7.8 | IC50 | ChEMBL;BindingDB |
| P42345 | MTOR | Homo sapiens | Human | PF02259 PF02260 PF08771 PF23593 PF11865 PF00454 | 7.8 | Ki | ChEMBL;BindingDB |
| P23458 | JAK1 | Homo sapiens | Human | PF18379 PF18377 PF17887 PF07714 PF21990 | 7.6 | Kd | ChEMBL |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.6 | IC50 | ChEMBL;BindingDB |
| P43405 | SYK | Homo sapiens | Human | PF07714 PF00017 | 6.9 | IC50 | ChEMBL;BindingDB |
| P80192 | MAP3K9 | Homo sapiens | Human | PF07714 PF14604 | 6.6 | IC50 | ChEMBL;BindingDB |
| Q8NEB9 | PIK3C3 | Homo sapiens | Human | PF00454 PF00792 PF00613 | 6.6 | Kd | ChEMBL;BindingDB |
| P42680 | TEC | Homo sapiens | Human | PF00779 PF00169 PF07714 PF00017 PF00018 | 6.2 | Kd | ChEMBL |
| O00750 | PIK3C2B | Homo sapiens | Human | PF00168 PF00454 PF00792 PF00794 PF00613 PF00787 | 6.2 | IC50 | ChEMBL;BindingDB |
| P09769 | FGR | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q6PHR2 | ULK3 | Homo sapiens | Human | PF04212 PF00069 | 6.1 | Kd | ChEMBL |
| P00519 | ABL1 | Homo sapiens | Human | PF08919 PF07714 PF00017 PF00018 | 6.1 | Kd | ChEMBL |
| O96013 | PAK4 | Homo sapiens | Human | PF00786 PF00069 | 6.0 | Kd | ChEMBL |