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Compound Detail

CHEMBL4643264

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O=c1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2[nH]c2cccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643264
Phase Preclinical
Structure Type MOL
InChI Key IRDRXQQWGCZAQI-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
5.51
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.37
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 C20H11F4NO3
MW 389.30
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

IC50 6 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.22 9.2825 0.1 4
Plasmodium berghei
CHEMBL612653
 IC50 9.34 9.34 0.5 1
HepG2
CHEMBL395
 IC50 6.71 6.71 196.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.06 nM 10.22 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.24 nM 9.62 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.43 nM 9.37 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 0.46 nM 9.34 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
HepG2 IC50 = 196.0 nM 6.71 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 yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 1
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1
32390431 10.1021/acs.jmedchem.0c00539 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine