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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 3
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

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:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
VAGINOSIS, BACTERIALD016585EFO:0003932BACTERIAL VAGINOSIS3

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 0.999
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.968
CHEMBL1981 Insulin receptor Homo sapiens 0.545
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.473

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 1.000
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.979
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.930
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.885
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.872
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.871
CHEMBL1981 Insulin receptor Homo sapiens 0.761
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.482
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.308
CHEMBL220 Acetylcholinesterase Homo sapiens 0.230

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
13.66 3.25 2.93 2.93 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
ChEBI 31466
eMolecules 497084
EPA CompTox Dashboard DTXSID3045144
FDA SRS XYS8INN1I6
Mcule MCULE-5255183860
MolPort MolPort-003-665-566
PubChem 10649
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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