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Compound Detail

CHEMBL2030010

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Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030010
Phase Preclinical
Structure Type MOL
InChI Key AYYGEPUZBKGCLO-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
5.99
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.45
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 C24H18F3NO2
MW 409.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.35

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.6433 16.0 3
Plasmodium falciparum
CHEMBL364
 IC50 7.58 7.14 26.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Inhibition of Plasmodium falciparum recombinant NDH2 expressed in Escherichia co... 22364416
Unchecked IC50 = 20.0 nM 7.7 Inhibition of recombinant Plasmodium falciparum NDH2 expressed in Escherichia co... 30613327
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 22364416
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 mea... 30613327
Unchecked IC50 = 37.5 nM 7.43 Inhibition of Plasmodium falciparum cytochrome b-c1 complex using decylubiquinol... 22364416
Plasmodium falciparum IC50 = 117.0 nM 6.93 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416
Plasmodium falciparum IC50 = 117.0 nM 6.93 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 me... 30613327
Plasmodium falciparum IC50 = 122.0 nM 6.91 Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B 22364416
Plasmodium falciparum IC50 = 122.0 nM 6.91 Antimalarial activity against chloroquine-resistant Plasmodium falciparum TM90C2... 30613327

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 3
22364416 10.1021/jm201179h Plasmodium berghei 3
30613327 10.1021/acsmedchemlett.8b00371 Plasmodium falciparum 3
22364416 10.1021/jm201179h Unchecked 2
30613327 10.1021/acsmedchemlett.8b00371 No relevant target 1
30613327 10.1021/acsmedchemlett.8b00371 Unchecked 1

Data from ChEMBL 36 via Core Engine