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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL34833
CHEMBL34833
Compound Name CETYLPYRIDINIUM CHLORIDE
ChEMBL Synonyms 1-Hexadecyl-Pyridinium Chloride | 1-Hexadecylpyridinium | Cetyl Pyridinium Chloride | Cetylpyridinium Chloride
Max Phase 0
Trade Names
Molecular Formula C21H38ClN

Additional synonyms for CHEMBL34833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1
Standard InChI InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19 ...
Download InChI
Standard InChI Key YMKDRGPMQRFJGP-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL34833

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 CHEMBL34833. 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
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.997
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.996
CHEMBL5763 Cholinesterase Equus caballus 0.984
CHEMBL4768 Acetylcholinesterase Bos taurus 0.981
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.960
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.953
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.917
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.913
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.893
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.803
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.795
CHEMBL3691 Autotaxin Homo sapiens 0.749
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.631
CHEMBL4051 Cystic fibrosis transmembrane conductance regulator Homo sapiens 0.627
CHEMBL2966 Adenosine deaminase Bos taurus 0.621



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.999
CHEMBL5763 Cholinesterase Equus caballus 0.998
CHEMBL4768 Acetylcholinesterase Bos taurus 0.998
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 0.998
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.997
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.989
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.978
CHEMBL3544 Orphan nuclear receptor LRH-1 Homo sapiens 0.970
CHEMBL4781 Muscarinic acetylcholine receptor M2 Sus scrofa 0.967
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.924
CHEMBL4497 NADH-ubiquinone oxidoreductase chain 1 Bos taurus 0.870
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.861
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.794
CHEMBL3691 Autotaxin Homo sapiens 0.756

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.5 304.3004 8.24 15 3.88 -


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
- - 2.76 2.76 1 22 0.23

Structural Alerts

There are 11 structural alerts for CHEMBL34833. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YMKDRGPMQRFJGP-UHFFFAOYSA-M
PubChem SID: 144211613 SID: 26747921
Wikipedia Cetylpyridinium_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL34833



ACToR 123-03-5
Brenda 9125
ChEBI 32915
eMolecules 517044
EPA CompTox Dashboard DTXSID6041761
FDA SRS 6BR7T22E2S
Mcule MCULE-9273804888
MolPort MolPort-001-789-391
PubChem 31239 22114567
PubChem: Thomson Pharma 14777941
Selleck cetylpyridinium-chloride
SureChEMBL SCHEMBL4763

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