ChEMBL logo

ChEMBL
Wellcome Trust Logo
spacer
ChEMBL Statistics
  Loading Statistics...
ChEMBL Blog
spacer
EBI Databases Small Molecules ChEMBL Database CHEMBL2359966

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2359966
CHEMBL2359966
Compound Name QUININE SULFATE
ChEMBL Synonyms QUININE SULFATE | Qualaquin
Max Phase 4 (Approved)
Trade Names Qualaquin | Quinine sulfate
Molecular Formula C40H54N4O10S

Additional synonyms for CHEMBL2359966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.O.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c ...
Download SMILES
Standard InChI InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10 ...
Download InChI
Standard InChI Key ZHNFLHYOFXQIOW-LPYZJUEESA-N

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2359966

Molecule Features

CHEMBL2359966 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Ferriprotoporphyrin IX inhibitor Ferriprotoporphyrin IX DailyMed PubMed

Clinical Data

ClinicalTrials.gov QUININE SULFATE
The Cochrane Collaboration QUININE SULFATE

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 CHEMBL2359966. 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 CHEMBL2359966. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZHNFLHYOFXQIOW-LPYZJUEESA-N
DailyMed quinine sulfate
PubChem SID: 144206988

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2359966



ChEBI 52251
eMolecules 26751210
EPA CompTox Dashboard DTXSID0048979
FDA SRS KF7Z0E0Q2B
PubChem 25229569 16211610
PubChem: Thomson Pharma 144083812
SureChEMBL SCHEMBL231376

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