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Compound Detail

CHEMBL599514

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CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599514
Phase Preclinical
Structure Type MOL
InChI Key LTEZUOLHQKNOCI-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.03
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FN2O3
MW 352.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.92

Activity Summary

IC50 3 meas. best 7.96
EC50 2 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.97 7.92 10.6 2
Plasmodium falciparum
CHEMBL364
 IC50 7.96 7.35 11.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 10.64 nM 7.97 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by fi... 20547797
Plasmodium falciparum EC50 = 13.48 nM 7.87 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 74.0 nM 7.13 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum TM90C2... 20547797
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antiplasmodial activity against Plasmodium falciparum 3D7 by SYBR Green 1-based ... 20547797

Literature References

PubMed DOI Target Context # Activities
20547797 10.1128/aac.00431-10 Plasmodium falciparum 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine