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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 Zephiran Chloride | Roccal | Benzalkonium Chloride
Max Phase 0
Trade Names
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

Molecule Features

CHEMBL502109 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:Unclassified

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL502109

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
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.996
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.995
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.959
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.916
CHEMBL287 Sigma opioid receptor Homo sapiens 0.907
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.876
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.810
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.709
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.592
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.563
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.553
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.418
CHEMBL5763 Cholinesterase Equus caballus 0.400
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.367
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.359
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.283
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.261
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.253
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.995
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.974
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.959
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.947
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.930
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.923
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.912
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.894
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.892
CHEMBL287 Sigma opioid receptor Homo sapiens 0.827
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.800
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.664
CHEMBL5763 Cholinesterase Equus caballus 0.596
CHEMBL2243 Anandamide amidohydrolase Homo sapiens 0.538
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.466
CHEMBL220 Acetylcholinesterase Homo sapiens 0.446
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.427
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.379
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.361

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.6 318.3161 5.98 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 0.29

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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