Molecule Details
| InChIKey | ADGGYDAFIHSYFI-UHFFFAOYSA-N |
|---|---|
| Compound Name | Bimiralisib |
| Canonical SMILES | Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.76 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB14846 |
|---|---|
| Drug Name | Bimiralisib |
| CAS Number | 1225037-39-7 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Bimiralisib is under investigation in clinical trial NCT02723877 (PQR309 and Eribulin in Metastatic HER2 Negative and Triple-negative Breast Cancer (PIQHASSO)). |
Cross-references: BindingDB: 50240975 CHEMBL4084907 ChemSpider: 35033288 PDB: A3W ZINC: ZINC000068203488
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 7.8 | Ki | ChEMBL;BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.5 | IC50 | ChEMBL;BindingDB |
| P42345 | MTOR | Homo sapiens | Human | PF02259 PF02260 PF08771 PF23593 PF11865 PF00454 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q6R327 | RICTOR | Homo sapiens | Human | PF14663 PF14666 PF14664 PF14665 PF14668 | 6.9 | IC50 | ChEMBL |
| Q9BPZ7 | MAPKAP1 | Homo sapiens | Human | PF16978 PF25322 PF05422 PF16979 | 6.9 | IC50 | ChEMBL;BindingDB |
| Q8N122 | RPTOR | Homo sapiens | Human | PF02985 PF14538 PF00400 | 6.7 | IC50 | ChEMBL |
| Q9BVC4 | MLST8 | Homo sapiens | Human | PF00400 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q8NEB9 | PIK3C3 | Homo sapiens | Human | PF00454 PF00792 PF00613 | 6.6 | Kd | ChEMBL;BindingDB |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.3 | IC50 | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 6.3 | IC50 | ChEMBL;BindingDB |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.2 | IC50 | ChEMBL;BindingDB |
| O00750 | PIK3C2B | Homo sapiens | Human | PF00168 PF00454 PF00792 PF00794 PF00613 PF00787 | 6.1 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (3)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P42338 | PIK3CB | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | inhibitor | targets |
| P42345 | MTOR | Serine/threonine-protein kinase mTOR | inhibitor | targets |
| P48736 | PIK3CG | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | inhibitor | targets |