ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL34833
CHEMBL34833
Compound Name CETYLPYRIDINIUM CHLORIDE
ChEMBL Synonyms 1-Hexadecylpyridinium | 1-Hexadecyl-Pyridinium Chloride | Cetylpyridinium Chloride | Cetyl Pyridinium 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
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL5763 Cholinesterase Equus caballus 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.998
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.997
CHEMBL4768 Acetylcholinesterase Bos taurus 0.989
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.971
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.929
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.877
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.871
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.788
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.740
CHEMBL2966 Adenosine deaminase Bos taurus 0.718
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.692
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.686
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.626
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.600



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase 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
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL5763 Cholinesterase Equus caballus 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 1.000
CHEMBL4768 Acetylcholinesterase Bos taurus 0.999
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.998
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.983
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.960
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.842
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.828
CHEMBL2331070 Acid ceramidase Rattus norvegicus 0.823
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.766
CHEMBL3383 Carboxylesterase Sus scrofa 0.691
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.666
CHEMBL3117 Choline kinase alpha Homo sapiens 0.549

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.5 304.2999 6.46 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 0.26

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
ChemicalBook CB0492441
eMolecules 517044
EPA CompTox Dashboard DTXSID6041761
FDA SRS 6BR7T22E2S
Mcule MCULE-9273804888
MolPort MolPort-001-789-391
PubChem 22114567 31239
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
spacer