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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2095223
CHEMBL2095223
Compound Name CHLOROQUINE SULPHATE
ChEMBL Synonyms
Max Phase 4 (Approved)
Trade Names
Molecular Formula C18H28ClN3O4S

Additional synonyms for CHEMBL2095223 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OS(=O)(=O)O
Standard InChI InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-1 ...
Download InChI
Standard InChI Key OJPWHUOVKVKBQB-UHFFFAOYSA-N

Sources

  • Manually Added Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL2095223

Molecule Features

CHEMBL2095223 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov CHLOROQUINE SULPHATE
The Cochrane Collaboration CHLOROQUINE SULPHATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2095223. 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
CHEMBL1923 Histidine-rich protein Plasmodium falciparum 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1923 Histidine-rich protein Plasmodium falciparum 1.000
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 1.000
CHEMBL3241 Histamine N-methyltransferase Rattus norvegicus 0.988
CHEMBL2535 Glucose transporter Homo sapiens 0.950
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.815
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.709
CHEMBL1919 Voltage-gated calcium channel alpha2/delta subunit 1 Homo sapiens 0.591
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.336
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.294
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
319.9 319.1815 4.35 8 28.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.47 4.41 1.59 2 22 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL2095223. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OJPWHUOVKVKBQB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2095223



ChEBI 50178
eMolecules 7546431
PubChem 91441 24883462
PubChem: Thomson Pharma 14904687
SureChEMBL SCHEMBL371444

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