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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221753
CHEMBL221753
Compound Name BENZETHONIUM CHLORIDE
ChEMBL Synonyms SID26753040 | Microklenz | SID541724 | SID56463536 | Benzethonium Chloride | Phemerol Chloride
Max Phase 0
Trade Names
Molecular Formula C27H42NO2.Cl

Additional synonyms for CHEMBL221753 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Standard InChI InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14 ...
Download InChI
Standard InChI Key UREZNYTWGJKWBI-UHFFFAOYSA-M

Molecule Features

CHEMBL221753 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL221753

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL221753. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.930
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 0.879
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.557
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.312
CHEMBL4093 LXR-beta Homo sapiens 0.285

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.997
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 0.893
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.674
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.434
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.343
CHEMBL4093 LXR-beta Homo sapiens 0.233
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
412.6 412.3216 4.82 0 12 No Yes -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - 3 3 2 30 2 0.37

Compound Cross References

ATC D DERMATOLOGICALS
D08 ANTISEPTICS AND DISINFECTANTS
D08A ANTISEPTICS AND DISINFECTANTS
D08AJ Quaternary ammonium compounds
D08AJ08 benzethonium chloride

D DERMATOLOGICALS
D08 ANTISEPTICS AND DISINFECTANTS
D08A ANTISEPTICS AND DISINFECTANTS
D08AJ Quaternary ammonium compounds
D08AJ58 benzethonium chloride, combinations

ChemSpider ChemSpider:UREZNYTWGJKWBI-UHFFFAOYSA-M
PubChem SID: 144203954 SID: 17389165 SID: 26747878 SID: 26753040 SID: 541724 SID: 56463536
Wikipedia Benzethonium_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221753



KEGG Ligand C12539
ChEBI 31264
eMolecules 515815
FDA SRS PH41D05744
SureChem SureCN21713
PubChem: Thomson Pharma 14808470
PubChem 8478
Mcule MCULE-8602828714

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UREZNYTWGJKWBI-UHFFFAOYSA-M spacer
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