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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121663
CHEMBL121663
Compound Name DEQUALINIUM CHLORIDE
ChEMBL Synonyms Dequalinium chloride | BAQD 10 | GNF-Pf-5483
Max Phase 4 (Approved)
Trade Names
Molecular Formula C30H40Cl2N4

Additional synonyms for CHEMBL121663 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4c ...
Download SMILES
Standard InChI InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33 ...
Download InChI
Standard InChI Key LTNZEXKYNRNOGT-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Harvard Malaria Screening
  • Novartis Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL121663

Molecule Features

CHEMBL121663 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
VAGINOSIS, BACTERIALD016585EFO:0003932BACTERIAL VAGINOSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov DEQUALINIUM CHLORIDE
The Cochrane Collaboration DEQUALINIUM 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 CHEMBL121663. 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
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.998
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.697
CHEMBL1981 Insulin receptor Homo sapiens 0.601
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.420

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 1.000
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.976
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.852
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.843
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.835
CHEMBL1981 Insulin receptor Homo sapiens 0.737
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.509
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.439
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.265
CHEMBL220 Acetylcholinesterase Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
456.7 456.3253 7.26 11 59.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 4 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.87 -1.87 4 34 0.18

Structural Alerts

There are 12 structural alerts for CHEMBL121663. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LTNZEXKYNRNOGT-UHFFFAOYSA-N
PubChem SID: 144203679 SID: 26747489 SID: 26747490 SID: 50106101
Wikipedia Dequalinium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121663



ACToR 522-51-0
Brenda 156122 156379
ChEBI 31466
eMolecules 497084
EPA CompTox Dashboard DTXSID3045144
FDA SRS XYS8INN1I6
Mcule MCULE-5255183860
MolPort MolPort-003-665-566
PubChem 10649 131667410
PubChem: Thomson Pharma 15259758
Selleck dequalinium-chloride
SureChEMBL SCHEMBL34043

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