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Compound Detail

CHEMBL2029355

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O=c1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(CO)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029355
Phase Preclinical
Structure Type MOL
InChI Key NNQDUTNVXIDSEG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
5.38
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.45
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 C23H16F3NO4
MW 427.38
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 91.0 nM 7.04 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
22364416 10.1021/jm201179h Unchecked 1

Data from ChEMBL 36 via Core Engine