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Compound Detail

CHEMBL2030041

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COc1cc2[nH]c(-c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3)cc(=O)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030041
Phase Preclinical
Structure Type MOL
InChI Key KYVAWRHGAKQLRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
5.83
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.39
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 C24H17F4NO3
MW 443.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 39.0 nM 7.41 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine