Molecule Details
| InChIKey | SGEUNORSOZVTOL-CABZTGNLSA-N |
|---|---|
| Compound Name | Inavolisib |
| Canonical SMILES | C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.43 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB15275 |
|---|---|
| Drug Name | Inavolisib |
| CAS Number | 2060571-02-8 |
| Groups | approved investigational |
| ATC Codes | nan |
| Description | _PIK3CA_ is one of the most frequently mutated oncogenes, with the resulting mutated p110α protein it encodes playing a central role in tumor cell proliferation.[A264563] Chemotherapeutic agents targeting the PI3K p110α catalytic subunit have shown antitumor activity and a manageable safety profile ... |
Categories: BCRP/ABCG2 Substrates Cytochrome P-450 CYP2B6 Inducers Cytochrome P-450 CYP2B6 Inducers (strength unknown) Cytochrome P-450 Enzyme Inducers Enzyme Inhibitors Kinase Inhibitor Phosphatidylinositol-3-kinase (Pi3K) inhibitors Phosphoinositide-3 Kinase Inhibitors
Cross-references: BindingDB: 295665 CHEMBL4650215 ChemSpider: 59718498 Drugs Product Database (DPD): 24057 PDB: X3N RxCUI: 2695422 Wikipedia: Inavolisib ZINC: ZINC000669678973
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 10.5 | Ki | BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 10.5 | Ki | ChEMBL;BindingDB |
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.9 | Ki | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 7.7 | Ki | ChEMBL;BindingDB |
| O00459 | PIK3R2 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 7.0 | Ki | ChEMBL;BindingDB |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.0 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | inducer | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inducer | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | substrate | enzymes |
| P42336 | PIK3CA | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | degradation | targets |
| P48736 | PIK3CG | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | inhibitor | targets |
| Q2M3G0 | Q2M3G0 | ATP-binding cassette sub-family B member 5 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |