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Compound Detail

CHEMBL2030325

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COc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030325
Phase Preclinical
Structure Type MOL
InChI Key SDNUWCGYHZCBOR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
5.16
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.50
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 C22H15F3N2O3
MW 412.37
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 93.0 nM 7.03 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 inf... 22364417

Literature References

PubMed DOI Target Context # Activities
22364417 10.1021/jm201184h Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine