ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113150
CHEMBL113150
Compound Name CETRIMIDE
ChEMBL Synonyms CETRIMIDE | Tetradonium bromide
Max Phase 4 (Approved)
Trade Names
Molecular Formula C17H38N.Br

Additional synonyms for CHEMBL113150 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CCCCCCCCCCCCCC[N+](C)(C)C
Standard InChI InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18 ...
Download InChI
Standard InChI Key CXRFDZFCGOPDTD-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL113150

Molecule Features

CHEMBL113150 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov CETRIMIDE
The Cochrane Collaboration CETRIMIDE

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 CHEMBL113150. 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
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.995
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.995
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.991
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.979
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.971
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.950
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.944
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.930
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.906
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.768
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.746
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.699
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.686
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.683
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.663
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.661
CHEMBL2966 Adenosine deaminase Bos taurus 0.659
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.642
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.638
CHEMBL3691 Autotaxin Homo sapiens 0.561



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4958 Dynamin-1 Homo sapiens 1.000
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.997
CHEMBL3691 Autotaxin Homo sapiens 0.991
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.991
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.986
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.978
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.976
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.973
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.973
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 0.967
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.960
CHEMBL4781 Muscarinic acetylcholine receptor M2 Sus scrofa 0.957
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.887
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.865
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.847
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.839
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.819
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.811
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.797
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.786

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
256.5 256.3004 4.86 13 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.25 1.25 0 18 0.33

Structural Alerts

There are 10 structural alerts for CHEMBL113150. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AJ - Quaternary ammonium compounds
D08AJ04 - cetrimide

D - DERMATOLOGICALS
D11 - OTHER DERMATOLOGICAL PREPARATIONS
D11A - OTHER DERMATOLOGICAL PREPARATIONS
D11AC - Medicated shampoos
D11AC01 - cetrimide

ChemSpider ChemSpider:CXRFDZFCGOPDTD-UHFFFAOYSA-M
PubChem SID: 144205880 SID: 144212384 SID: 170466276
Wikipedia Cetrimonium_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113150



ACToR 8044-71-1 1119-97-7
ChEBI 3565
eMolecules 532028
EPA CompTox Dashboard DTXSID0044367
FDA SRS 8483H94W1E
KEGG Ligand C11279
Mcule MCULE-6081426921
MolPort MolPort-003-939-511
PubChem 14250
PubChem: Thomson Pharma 14802165
SureChEMBL SCHEMBL59988

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