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Compound Detail

CHEMBL4636157

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Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CC(F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636157
Phase Preclinical
Structure Type MOL
InChI Key TXDNJTJRWUTQHX-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
3.12
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15F4N3O
MW 341.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 6.92
EC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.29 7.29 51.0 1
Unchecked
CHEMBL612545
 IC50 6.92 6.81 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 51.0 nM 7.29 Antimalarial activity against Plasmodium falciparum 3D7 infected in human red bl... 32248693
Unchecked IC50 = 120.0 nM 6.92 Inhibition of N-terminal His6-tagged Plasmodium falciparum DHODH expressed in Es... 32248693
Unchecked IC50 = 200.0 nM 6.7 Inhibition of N-terminal His6-tagged Plasmodium vivax DHODH expressed in Escheri... 32248693

Literature References

PubMed DOI Target Context # Activities
32248693 10.1021/acs.jmedchem.0c00311 Unchecked 2
32248693 10.1021/acs.jmedchem.0c00311 No relevant target 2
32248693 10.1021/acs.jmedchem.0c00311 ADMET 2
32248693 10.1021/acs.jmedchem.0c00311 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
32248693 10.1021/acs.jmedchem.0c00311 Plasmodium falciparum 1
32248693 10.1021/acs.jmedchem.0c00311 Albumin 1

Data from ChEMBL 36 via Core Engine