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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333826
CHEMBL333826
Compound Name DEQUALINIUM
ChEMBL Synonyms GNF-Pf-5483 | DEQUALINIUM | Dequalinium chloride | BAQD 10
Max Phase 4 (Approved)
Trade Names
Molecular Formula C30H40N4

Additional synonyms for CHEMBL333826 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
Standard InChI InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)1 ...
Download InChI
Standard InChI Key PCSWXVJAIHCTMO-UHFFFAOYSA-P

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL333826

Molecule Features

CHEMBL333826 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
The Cochrane Collaboration DEQUALINIUM

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 CHEMBL333826. 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 CHEMBL333826. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R02 - THROAT PREPARATIONS
R02A - THROAT PREPARATIONS
R02AA - Antiseptics
R02AA02 - dequalinium

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AC - Quinoline derivatives
G01AC05 - dequalinium

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AH - Quinoline derivatives
D08AH01 - dequalinium

ChemSpider ChemSpider:PCSWXVJAIHCTMO-UHFFFAOYSA-P
PubChem SID: 11111064 SID: 11111065 SID: 11113637 SID: 124879872 SID: 225144172 SID: 50104538 SID: 90340946
Wikipedia Dequalinium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333826



ACToR 6707-58-0
BindingDB 50048403
ChEBI 41872
DrugBank DB04209
DrugCentral 4376
eMolecules 739410
EPA CompTox Dashboard DTXSID4046941
FDA SRS E7QC7V26B8
Guide to Pharmacology 2313
IBM Patent System 0E4E82D2C13B4C8F25E2694DC157301B
LINCS LSM-5846
Mcule MCULE-8435600697
Nikkaji J8.431J
PDBe DEQ
PubChem 2993
SureChEMBL SCHEMBL149457
ZINC ZINC000001655706

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