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Compound Detail

CHEMBL3221650

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CC(=O)OC1(C)CCC2CC1OO[C@]2(/C=C\c1ccc(Cl)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3221650
Phase Preclinical
Structure Type MOL
InChI Key VPMHPVYGIYMHSO-XVTLZKSMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
5.70
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClO4
MW 412.91
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.39

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD00277A Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine