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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127643
CHEMBL127643
Compound Name DIMETHISOQUIN
ChEMBL Synonyms DIMETHISOQUIN HYDROCHLORIDE | QUINISOCAINE
Max Phase 0
Trade Names
Molecular Formula C17H24N2O

Additional synonyms for CHEMBL127643 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1cc2ccccc2c(OCCN(C)C)n1
Standard InChI InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15 ...
Download InChI
Standard InChI Key XNMYNYSCEJBRPZ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL127643

Molecule Features

CHEMBL127643 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 References
PruritusD011537HP:0000989Pruritus0ATC

Clinical Data

ClinicalTrials.gov DIMETHISOQUIN
The Cochrane Collaboration DIMETHISOQUIN

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 CHEMBL127643. 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
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.596
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.520
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.231

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.908
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.775
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.249

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.4 272.1889 3.52 7 25.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.34 4.04 3.17 2 20 0.77

Structural Alerts

There are no structural alerts for CHEMBL127643

Compound Cross References

ATC D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AB - Anesthetics for topical use
D04AB05 - quinisocaine

ChemSpider ChemSpider:XNMYNYSCEJBRPZ-UHFFFAOYSA-N
PubChem SID: 11112524
Wikipedia Quinisocaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127643



ACToR 86-80-6
ChEBI 93295
DrugCentral 3153
eMolecules 1843646
EPA CompTox Dashboard DTXSID8048525
FDA SRS 772EN3BH6I
IBM Patent System BEE67A7E26FE70B4B4DC6F6AC435EE4B
LINCS LSM-3647
Mcule MCULE-8714132699
MolPort MolPort-002-041-799
Nikkaji J4.266H
PubChem 6857
PubChem: Thomson Pharma 14799370
SureChEMBL SCHEMBL8191
ZINC ZINC000001671507

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