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Compound Detail

CHEMBL73100

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CN(CCCO)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73100
Phase Preclinical
Structure Type MOL
InChI Key FKRPRKAKBURXTN-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.8
MW (Da)
2.05
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18ClF3N2O4
MW 382.77
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 47.0 nM 7.33 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