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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL588046
CHEMBL588046
Compound Name QUININE HYDROCHLORIDE
ChEMBL Synonyms QUININE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C20H25ClN2O2

Additional synonyms for CHEMBL588046 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Standard InChI InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20( ...
Download InChI
Standard InChI Key LBSFSRMTJJPTCW-DSXUQNDKSA-N

Sources

  • British National Formulary
  • GSK Malaria Screening
  • Scientific Literature
  • St Jude Leishmania Screening
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL588046

Molecule Features

CHEMBL588046 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov QUININE HYDROCHLORIDE
The Cochrane Collaboration QUININE HYDROCHLORIDE

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 CHEMBL588046. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.522
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.482

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.792
CHEMBL2535 Glucose transporter Homo sapiens 0.401
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.341
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.267

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
324.4 324.1838 2.73 4 45.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 9.28 2.82 .98 2 24 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL588046. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LBSFSRMTJJPTCW-DSXUQNDKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL588046



eMolecules 30152501 29549578
EPA CompTox Dashboard DTXSID7044213
FDA SRS 7CS0WNO31M
MolPort MolPort-000-146-143
PubChem 91558
SureChEMBL SCHEMBL184367

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