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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 MICROKLENZ | BENZETHONIUM CHLORIDE | PHEMEROL CHLORIDE
Max Phase 0
Trade Names
Molecular Formula C27H42ClNO2

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

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL221753

Molecule Features

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

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 0.961
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 0.894
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.885
CHEMBL4093 LXR-beta Homo sapiens 0.758
CHEMBL2808 LXR-alpha Homo sapiens 0.646
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.544



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.996
CHEMBL2808 LXR-alpha Homo sapiens 0.856
CHEMBL1795180 Free fatty acid receptor 1 Rattus norvegicus 0.739
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.662
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.652
CHEMBL4093 LXR-beta Homo sapiens 0.484
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.460
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
412.6 412.321 6.07 11 18.46 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3 3 2 30 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL221753. To view alerts please click here.

Compound Cross References

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

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

ChemSpider ChemSpider:UREZNYTWGJKWBI-UHFFFAOYSA-M
PubChem SID: 144203954 SID: 144209686 SID: 170465473 SID: 17389165 SID: 26747878 SID: 26753040 SID: 541724 SID: 56463536
Wikipedia Benzethonium_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221753



ACToR 121-54-0 5929-09-9
Brenda 59320 93643
ChEBI 31264
ChemicalBook CB9382932
eMolecules 515815
EPA CompTox Dashboard DTXSID6023810
FDA SRS PH41D05744
KEGG Ligand C12539
Mcule MCULE-8602828714
MolPort MolPort-001-794-650
PubChem 8478
PubChem: Thomson Pharma 14808470
SureChEMBL SCHEMBL21713

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