Molecule Details
| InChIKey | YTKUWDBFDASYHO-UHFFFAOYSA-N |
|---|---|
| Compound Name | Bendamustine |
| Canonical SMILES | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.74 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06769 |
|---|---|
| Drug Name | Bendamustine |
| CAS Number | 16506-27-7 |
| Groups | approved investigational |
| ATC Codes | L01AA09 |
| Description | Bendamustine is a nitrogen mustard drug which has been used in the treatment of chronic lymphocytic leukemia (CLL) and indolent B-cell non-Hodgkin lymphoma (NHL). Bendamustine is a bifunctional mechlorethamine derivative capable of forming electrophilic alkyl groups that covalently bond to other mol... |
Categories: Acids, Acyclic Alkylating Activity Alkylating Drugs Antineoplastic Agents Antineoplastic Agents, Alkylating Antineoplastic and Immunomodulating Agents Benzimidazoles Butyrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP1A2 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Hydrocarbons, Halogenated Immunosuppressive Agents Mustard Compounds Myelosuppressive Agents Narrow Therapeutic Index Drugs Nitrogen Mustard Analogues Nitrogen Mustard Compounds Noxae P-glycoprotein substrates with a Narrow Therapeutic Index Toxic Actions
Cross-references: BindingDB: 173621 ChEBI: 135515 CHEMBL487253 ChemSpider: 59069 Drugs Product Database (DPD): 13270 D07085 PubChem:65628 PubChem:310264882 RxCUI: 134547 Wikipedia: Bendamustine ZINC: ZINC000004214955
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 8.1 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.0 | IC50 | ChEMBL;BindingDB |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 8.0 | IC50 | ChEMBL;BindingDB |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 8.0 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.9 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 7.0 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |