Molecule Details
| InChIKey | LQBVNQSMGBZMKD-UHFFFAOYSA-N |
|---|---|
| Compound Name | Venetoclax |
| Canonical SMILES | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.45 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11581 |
|---|---|
| Drug Name | Venetoclax |
| CAS Number | 1257044-40-8 |
| Groups | approved investigational |
| ATC Codes | L01XX52 |
| Description | Venetoclax is a BCL-2 inhibitor that was initially approved by the FDA in April 2016 [FDA label]. Proteins in the B cell CLL/lymphoma 2 (BCL-2) family are important regulators of the apoptotic (programmed cell death) process [A18565], [A18566]. Venetoclax is used to treat chronic lymphocytic leukemi... |
Categories: Amides Antineoplastic Agents Antineoplastic and Immunomodulating Agents BCL-2 Inhibitor BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (moderate) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Increased Cellular Death Narrow Therapeutic Index Drugs OATP1B1/SLCO1B1 Inhibitors P-glycoprotein inhibitors P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Sulfones Sulfur Compounds
Cross-references: BindingDB: 60828 ChEBI: 133021 CHEMBL3137309 ChemSpider: 29315017 Drugs Product Database (DPD): 22812 D10679 PDB: LBM PharmGKB: PA166153473 PubChem:49846579 PubChem:347827991 RxCUI: 1747556 Wikipedia: Venetoclax ZINC: ZINC000150338755
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P10415 | BCL2 | Homo sapiens | Human | PF00452 PF02180 | 8.6 | IC50 | ChEMBL;BindingDB |
| Q07817 | BCL2L1 | Homo sapiens | Human | PF00452 PF02180 | 7.3 | Ki | ChEMBL;BindingDB |
| Q92934 | BAD | Homo sapiens | Human | PF10514 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q92843 | BCL2L2 | Homo sapiens | Human | PF00452 PF02180 | 6.6 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10415 | BCL2 | Apoptosis regulator Bcl-2 | antagonist | targets |
| P10415 | BCL2 | Apoptosis regulator Bcl-2 | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |