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Compound Detail

CHEMBL2030021

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COc1ccc2c(=O)c(C)c(-c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030021
Phase Preclinical
Structure Type MOL
InChI Key OREONKNUZWMEDN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
6.00
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3NO3
MW 439.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.1 7.995 8.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416
Plasmodium falciparum IC50 = 13.0 nM 7.89 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 22364416

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine