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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL534999
CHEMBL534999
Compound Name ETHYLHYDROCUPREINE HYDROCHLORIDE
ChEMBL Synonyms ETHYLHYDROCUPREINE HYDROCHLORIDE | GNF-Pf-5574
Max Phase 0
Trade Names
Molecular Formula C21H29ClN2O2

Additional synonyms for CHEMBL534999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1
Standard InChI InChI=1S/C21H28N2O2.ClH/c1-3-14-13-23-10-8-15(14)11-20(23)21 ...
Download InChI
Standard InChI Key QNRATNLHPGXHMA-XZHTYLCXSA-N

Sources

  • GSK Malaria Screening
  • Novartis Malaria Screening
  • St Jude Leishmania Screening
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL534999

Molecule Features

CHEMBL534999 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

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 CHEMBL534999. 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 0.989

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.986
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.333

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
340.5 340.2151 3.47 5 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
12.81 9.84 3.75 1.41 2 25 0.91

Structural Alerts

There are no structural alerts for CHEMBL534999

Compound Cross References

ChemSpider ChemSpider:QNRATNLHPGXHMA-XZHTYLCXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL534999



ACToR 3413-58-9
eMolecules 30488057 25689853
FDA SRS S3N0JB4FC7
PubChem 16219340
SureChEMBL SCHEMBL3866393

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