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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502109
CHEMBL502109
Compound Name BENZALKONIUM CHLORIDE
ChEMBL Synonyms DRAPOLENE | ROCCAL | BENZALKONIUM CHLORIDE | ZEPHIRAN CHLORIDE | CAPITOL | DERMAX THERAPEUTIC
Max Phase 4 (Approved)
Trade Names CAPITOL | DERMAX THERAPEUTIC | DRAPOLENE | ROCCAL | ZEPHIRAN CHLORIDE
Molecular Formula C22H40ClN

Additional synonyms for CHEMBL502109 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
Standard InChI InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3 ...
Download InChI
Standard InChI Key XIWFQDBQMCDYJT-UHFFFAOYSA-M

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL502109

Molecule Features

CHEMBL502109 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Eye DiseasesD005128EFO:0003966eye disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov BENZALKONIUM CHLORIDE
The Cochrane Collaboration BENZALKONIUM CHLORIDE

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 CHEMBL502109. 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 0.997
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.997
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.996
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.990
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.989
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.975
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.973
CHEMBL287 Sigma opioid receptor Homo sapiens 0.972
CHEMBL5763 Cholinesterase Equus caballus 0.917
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.902
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.730
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.673
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.612
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.565
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.524
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.498
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.460
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.410
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.406
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.391



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.996
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.993
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.993
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.979
CHEMBL2024 Follicle stimulating hormone receptor Homo sapiens 0.954
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.952
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.943
CHEMBL287 Sigma opioid receptor Homo sapiens 0.906
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.887
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.797
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.794
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.738
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 0.726
CHEMBL4958 Dynamin-1 Homo sapiens 0.709
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.692
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.682
CHEMBL5763 Cholinesterase Equus caballus 0.681
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.648
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.644

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.6 318.3155 6.57 14 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.87 1.87 1 23 0.27

Structural Alerts

There are 13 structural alerts for CHEMBL502109. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XIWFQDBQMCDYJT-UHFFFAOYSA-M
PubChem SID: 26748812

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502109



ACToR 1641-93-6 102381-25-9
PubChem 3014024
PubChem: Thomson Pharma 17424164
SureChEMBL SCHEMBL631295

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