Molecule Details
| InChIKey | SJVQHLPISAIATJ-ZDUSSCGKSA-N |
|---|---|
| Compound Name | Duvelisib |
| Canonical SMILES | C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.55 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11952 |
|---|---|
| Drug Name | Duvelisib |
| CAS Number | 1201438-56-3 |
| Groups | approved investigational |
| ATC Codes | L01EM04 |
| Description | Duvelisib, also known as IPI-145 and INK-1197, is a small-molecule inhibitor of phosphoinositide-3 kinases that was designed initially to prove that simultaneous inhibition of the isoforms delta and gamma can produce a broad adaptative and innate immune cell inhibitory activity. All the work around ... |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCRP/ABCG2 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates (strength unknown) Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Kinase Inhibitor P-glycoprotein substrates Phosphatidylinositol 3-Kinases, antagonists & inhibitors Phosphatidylinositol-3-kinase (Pi3K) inhibitors Protein Kinase Inhibitors
Cross-references: BindingDB: 744365 ChEBI: 131169 CHEMBL3039502 ChemSpider: 28637766 D10555 PubChem:50905713 PubChem:347828278 RxCUI: 2058509 Wikipedia: Duvelisib ZINC: ZINC000088346058
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O00329 | PIK3CD | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 8.6 | IC50 | ChEMBL;BindingDB |
| P27986 | PIK3R1 | Homo sapiens | Human | PF16454 PF00620 PF00017 | 8.1 | IC50 | ChEMBL;BindingDB |
| P48736 | PIK3CG | Homo sapiens | Human | PF00454 PF00792 PF00794 PF00613 PF19710 | 7.6 | IC50 | ChEMBL;BindingDB |
| P42338 | PIK3CB | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 7.1 | IC50 | ChEMBL;BindingDB |
| P42336 | PIK3CA | Homo sapiens | Human | PF00454 PF00792 PF02192 PF00794 PF00613 | 6.4 | IC50 | ChEMBL |
DrugBank Target Actions (5)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| O00329 | PIK3CD | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | inhibitor | targets |
| P48736 | PIK3CG | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | substrate | transporters |