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Compound Detail

CHEMBL4060939

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Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060939
Phase Preclinical
Structure Type MOL
InChI Key OPUNZJHITPCTFC-UHFFFAOYSA-N
3
Targets
18
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
6.13
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.40
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 C24H17F4NO2
MW 427.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.46

Activity Summary

EC50 11 meas. best 8.42
IC50 6 meas. best 8.43
Kd 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.43 7.7333 3.7 6
Plasmodium falciparum
CHEMBL364
 EC50 8.42 8.161 3.8 10
Hepatitis C virus
CHEMBL379
 EC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 Kd 4.43 4.43 37240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.73 nM 8.43 Inhibition of Plasmodium falciparum wild type NDH2 expressed in Escherichia coli... 28195463
Plasmodium falciparum EC50 = 3.83 nM 8.42 Antimalarial activity against chloroquine/quinine/sulfadoxine-pyrimethamine/amod... 28195463
Plasmodium falciparum EC50 = 5.56 nM 8.26 Antimalarial activity against dihydroartemisinin-resistant asexual blood stage P... 28195463
Plasmodium falciparum EC50 = 5.48 nM 8.26 Antimalarial activity against chloroquine/quinine-resistant asexual blood stage ... 28195463
Plasmodium falciparum EC50 = 5.92 nM 8.23 Antimalarial activity against chloroquine/quinine/sulfadoxine-pyrimethamine/amod... 28195463
Plasmodium falciparum EC50 = 6.25 nM 8.2 Antimalarial activity against multi drug-resistant asexual blood stage Plasmodiu... 28195463
Plasmodium falciparum EC50 = 7.18 nM 8.14 Antimalarial activity against quinine-resistant asexual blood stage Plasmodium f... 28195463
Plasmodium falciparum EC50 = 8.16 nM 8.09 Antimalarial activity against chloroquine-resistant asexual blood stage Plasmodi... 28195463
Plasmodium falciparum EC50 = 9.18 nM 8.04 Antimalarial activity against multi drug-resistant asexual blood stage Plasmodiu... 28195463
Plasmodium falciparum EC50 = 9.58 nM 8.02 Antimalarial activity against sulfadoxine-pyrimethamine/mefloquine resistant ase... 28195463
Unchecked IC50 = 9.74 nM 8.01 Inhibition of Plasmodium falciparum NDH2 D171R mutant expressed in Escherichia c... 28195463
Plasmodium falciparum EC50 = 11.32 nM 7.95 Antimalarial activity against quinine-resistant asexual blood stage Plasmodium f... 28195463
Unchecked IC50 = 16.74 nM 7.78 Inhibition of Plasmodium falciparum NDH2 N92R mutant expressed in Escherichia co... 28195463
Unchecked IC50 = 17.07 nM 7.77 Inhibition of Plasmodium falciparum NDH2 S497R mutant expressed in Escherichia c... 28195463
Unchecked IC50 = 31.73 nM 7.5 Inhibition of Plasmodium falciparum NDH2 Y475R mutant expressed in Escherichia c... 28195463
Unchecked IC50 = 122.63 nM 6.91 Inhibition of Plasmodium falciparum NDH2 N92R/S497R double mutant expressed in E... 28195463
Hepatitis C virus EC50 = 360.0 nM 6.44 Antiviral activity against EGFP-fused HCV JFH-1 harboring K78E/E2-G451R/NS3-M260... 30938999
Unchecked Kd = 37240.0 nM 4.43 Binding affinity to Plasmodium falciparum NDH2 expressed in Escherichia coli BL2... 28195463

Literature References

PubMed DOI Target Context # Activities
28195463 10.1021/acs.jmedchem.6b01733 Plasmodium falciparum 18
28195463 10.1021/acs.jmedchem.6b01733 Plasmodium yoelii 17
28195463 10.1021/acs.jmedchem.6b01733 Unchecked 9
30938999 10.1021/acs.jmedchem.9b00091 Hepatitis C virus 2
28195463 10.1021/acs.jmedchem.6b01733 HeLa 1
30938999 10.1021/acs.jmedchem.9b00091 Huh7.5.1 1
30938999 10.1021/acs.jmedchem.9b00091 Unchecked 1

Data from ChEMBL 36 via Core Engine