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Compound Detail

CHEMBL3759534

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CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759534
Phase Preclinical
Structure Type MOL
InChI Key IFGOIGMDZQNSCM-UHGDPLQBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
6.07
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.25

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.43 5.295 3670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3670.0 nM 5.43 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 26651537
Plasmodium falciparum IC50 = 6970.0 nM 5.16 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 26651537

Literature References

PubMed DOI Target Context # Activities
26651537 10.1021/acs.jnatprod.5b00581 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine