Molecule Details
| InChIKey | SIYLLGKDQZGJHK-UHFFFAOYSA-N |
|---|---|
| Compound Name | Benzethonium |
| Canonical SMILES | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.58 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11125 |
|---|---|
| Drug Name | Benzethonium |
| CAS Number | 10172-60-8 |
| Groups | approved |
| ATC Codes | D08AJ58 R02AA09 D08AJ08 |
| Description | Benzethonium is a synthetic quaternary ammonium salt with surfactant, antiseptic, and broad spectrum antimicrobial properties. Its salt form, benzethonium chloride, is primarily used as a skin disinfectant at concentrations of 0.1-0.2 %, which are safe and effective concentrations for the compound s... |
Categories: Amines Anti-Infective Agents Anti-Infective Agents, Local Antiseptics and Disinfectants Benzylammonium Compounds Dermatologicals Miscellaneous Local Anti-infectives Onium Compounds Quaternary Ammonium Compounds Throat Preparations
Cross-references: BindingDB: 50203812 ChEBI: 94725 CHEMBL1182210 ChemSpider: 2245 Drugs Product Database (DPD): 783 PubChem:2335 PubChem:347827906 RxCUI: 1390 Wikipedia: Benzethonium_chloride ZINC: ZINC000001571009
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 7.2 | IC50 | ChEMBL |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 7.0 | IC50 | ChEMBL |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 7.0 | IC50 | ChEMBL |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 6.9 | IC50 | ChEMBL |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 6.8 | IC50 | ChEMBL |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 6.7 | IC50 | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.5 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.4 | IC50 | ChEMBL |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P21452 | TACR2 | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P06241 | FYN | Homo sapiens | Human | PF07714 PF00017 PF00018 | 6.1 | IC50 | ChEMBL |
| P23975 | SLC6A2 | Homo sapiens | Human | PF00209 | 6.0 | IC50 | ChEMBL |