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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL224987
CHEMBL224987
Compound Name DIDECYLDIMETHYLAMMONIUM CHLORIDE
ChEMBL Synonyms DIDECYLDIMETHYLAMMONIUM CHLORIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C22H48ClN

Additional synonyms for CHEMBL224987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
Standard InChI InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20 ...
Download InChI
Standard InChI Key RUPBZQFQVRMKDG-UHFFFAOYSA-M

Sources

  • Manually Added Drugs
  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL224987

Molecule Features

CHEMBL224987 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

Clinical Data

ClinicalTrials.gov DIDECYLDIMETHYLAMMONIUM CHLORIDE
The Cochrane Collaboration DIDECYLDIMETHYLAMMONIUM 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 CHEMBL224987. 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
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.994
CHEMBL2966 Adenosine deaminase Bos taurus 0.993
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.992
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.991
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.986
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.981
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.981
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.968
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.943
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.930
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.924
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.922
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.915
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.902
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.873
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.839
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.837
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.811
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.797
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.771



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4781 Muscarinic acetylcholine receptor M2 Sus scrofa 1.000
CHEMBL4958 Dynamin-1 Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 0.996
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.988
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.987
CHEMBL2304401 Cytosolic phospholipase A2 Bos taurus 0.987
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.985
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 0.980
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.978
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.977
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.965
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.965
CHEMBL4666 Steroidogenic factor 1 Homo sapiens 0.963
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.960
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.937
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.916
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.904
CHEMBL1628461 Oxoeicosanoid receptor 1 Homo sapiens 0.902
CHEMBL3691 Autotaxin Homo sapiens 0.887
CHEMBL4464 Acyl coenzyme A:cholesterol acyltransferase 1 Mus musculus 0.856

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
326.6 326.3787 7.1 18 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
- - 2.11 2.11 0 23 0.19

Structural Alerts

There are 10 structural alerts for CHEMBL224987. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AJ - Quaternary ammonium compounds
D08AJ06 - didecyldimethylammonium chloride

ChemSpider ChemSpider:RUPBZQFQVRMKDG-UHFFFAOYSA-M
PubChem SID: 144210915
Wikipedia Didecyldimethylammonium_chloride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL224987



ACToR 126851-24-9 7173-51-5
ChEBI 79935
EPA CompTox Dashboard DTXSID9032537
FDA SRS JXN40O9Y9B
KEGG Ligand C15436
MolPort MolPort-006-109-784
PubChem 23558
PubChem: Thomson Pharma 15349882
SureChEMBL SCHEMBL20265

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