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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2052012
CHEMBL2052012
Compound Name [3H]-CHLOROQUINE
ChEMBL Synonyms Chloroquine [3H]
Max Phase 0
Trade Names
Molecular Formula C18ClN3T26

Additional synonyms for CHEMBL2052012 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [3H]N(c1c([3H])c([3H])nc2c([3H])c(Cl)c([3H])c([3H])c12)C([3H ...
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Standard InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-1 ...
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Standard InChI Key WHTVZRBIWZFKQO-BYSMFQJPSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL2052012. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2052012

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 CHEMBL2052012. 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
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.689
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.340

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 1.000
CHEMBL3241 Histamine N-methyltransferase Rattus norvegicus 0.995
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.965
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.581
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.472
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.296
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.221

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

Compound Cross References

ChemSpider ChemSpider:WHTVZRBIWZFKQO-BYSMFQJPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2052012



PubChem 70686330

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