Molecule Details
| InChIKey | CWHUFRVAEUJCEF-UHFFFAOYSA-N |
|---|---|
| Compound Name | Buparlisib |
| Canonical SMILES | Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.93 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11666 |
|---|---|
| Drug Name | Buparlisib |
| CAS Number | 944396-07-0 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Buparlisib has been used in trials studying the treatment and basic science of Lymphoma, Metastases, Lung Cancer, Solid Tumors, and Breast Cancer, among others. |
Categories: Amines Oxazines Phosphatidylinositol 3-Kinases, antagonists & inhibitors Pyridines
Cross-references: BindingDB: 50380363 ChEBI: 71954 CHEMBL2017974 ChemSpider: 17588300 PDB: SD5 PubChem:16654980 PubChem:347828035 Wikipedia: Phosphoinositide_3-kinase_inhibitor ZINC: ZINC000043154039
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.4 | IC50 | ChEMBL;BindingDB |
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 7.2 | IC50 | ChEMBL;BindingDB |
| P42345 | MTOR | Homo sapiens | Human | PF02259 PF02260 PF08771 PF23593 PF11865 PF00454 | 7.0 | IC50 | ChEMBL;BindingDB |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.9 | IC50 | ChEMBL;BindingDB |
| Q8WYR1 | PIK3R5 | Homo sapiens | Human | PF10486 | 6.9 | IC50 | ChEMBL |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.8 | IC50 | ChEMBL;BindingDB |
| Q8NEB9 | PIK3C3 | Homo sapiens | Human | PF00454 PF00792 PF00613 | 6.7 | Kd | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 6.6 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (4)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| O00329 | PIK3CD | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | inhibitor | targets |
| P42336 | PIK3CA | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | inhibitor | targets |
| P42338 | PIK3CB | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | inhibitor | targets |
| P48736 | PIK3CG | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | inhibitor | targets |