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Compound Detail

CHEMBL83151

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C[C@@](O)(C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83151
Phase Preclinical
Structure Type MOL
InChI Key XHARJGLVZRCTDV-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.3
MW (Da)
1.16
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.86
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 C16H16F3N3O3
MW 355.32
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096663
 IC50 5.17 5.17 6700.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 6700.0 nM 5.17 In vitro inhibitory activity against Pyruvate dehydrogenase kinase by primary en... 10425084
Pyruvate dehydrogenase kinase IC50 = 6700.0 nM 5.17 Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... 10649979

Literature References

PubMed DOI Target Context # Activities
10425084 10.1021/jm9902584 Pyruvate dehydrogenase kinase 1
10649979 10.1021/jm990358+ Pyruvate dehydrogenase kinase 1

Data from ChEMBL 36 via Core Engine