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Compound Detail

CHEMBL4644159

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O=c1c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644159
Phase Preclinical
Structure Type MOL
InChI Key YHRXLGRRBVHUHV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
5.56
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12F5NO2
MW 405.32
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

IC50 6 meas. best 10.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.38 9.7575 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 8.12 8.12 7.5 1
HepG2
CHEMBL395
 IC50 4.81 4.81 15617.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.042 nM 10.38 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.045 nM 10.35 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium falciparum IC50 = 0.063 nM 10.2 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium berghei IC50 = 7.5 nM 8.12 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 8.0 nM 8.1 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
HepG2 IC50 = 15617.0 nM 4.81 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 3
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 ADMET 2
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1

Data from ChEMBL 36 via Core Engine