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Compound Detail

CHEMBL72330

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CC(O)(C(=O)Nc1ccc(C#N)cc1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72330
Phase Preclinical
Structure Type MOL
InChI Key CWHNQKPCYFFKDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

292.6
MW (Da)
2.46
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8ClF3N2O2
MW 292.64
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 150.0 nM 6.82 Inhibition of porcine pyruvate dehydrogenase kinase (PDHK)in a primary enzymatic... 10841803

Literature References

PubMed DOI Target Context # Activities
10841803 10.1021/jm0000923 Pyruvate dehydrogenase kinase 2

Data from ChEMBL 36 via Core Engine