Molecule Details
| InChIKey | CGBJSGAELGCMKE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Omipalisib |
| Canonical SMILES | COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.55 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB12703 |
|---|---|
| Drug Name | Omipalisib |
| CAS Number | 1086062-66-9 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Omipalisib has been used in trials studying the treatment of CANCER, Solid Tumours, and Idiopathic Pulmonary Fibrosis. |
Categories: Amides Benzene Derivatives Heterocyclic Compounds, Fused-Ring Phosphatidylinositol 3-Kinases, antagonists & inhibitors Sulfonamides Sulfones Sulfur Compounds
Cross-references: BindingDB: 50145416 ChEBI: 95093 CHEMBL1236962 ChemSpider: 25027388 PDB: ZIG PubChem:25167777 PubChem:347828901 ZINC: ZINC000043208634
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 10.2 | Ki | ChEMBL;BindingDB |
| Q8N122 | RPTOR | Homo sapiens | Human | PF02985 PF14538 PF00400 | 9.7 | Ki | ChEMBL |
| Q9BVC4 | MLST8 | Homo sapiens | Human | PF00400 | 9.7 | Ki | ChEMBL |
| P78527 | PRKDC | Homo sapiens | Human | PF20500 PF20502 PF08163 PF19704 PF02259 PF02260 PF00454 | 9.6 | IC50 | ChEMBL |
| P42345 | MTOR | Homo sapiens | Human | PF02259 PF02260 PF08771 PF23593 PF11865 PF00454 | 9.5 | IC50 | ChEMBL;BindingDB |
| Q6R327 | RICTOR | Homo sapiens | Human | PF14663 PF14666 PF14664 PF14665 PF14668 | 9.5 | Ki | ChEMBL |
| Q9BPZ7 | MAPKAP1 | Homo sapiens | Human | PF16978 PF25322 PF05422 PF16979 | 9.5 | Ki | ChEMBL;BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 9.5 | IC50 | ChEMBL;BindingDB |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 9.4 | IC50 | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 9.3 | IC50 | ChEMBL;BindingDB |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 9.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P48736 | PIK3CG | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | modulator | targets |