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Compound Detail

CHEMBL303468

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C[C@@](O)(C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303468
Phase Preclinical
Structure Type MOL
InChI Key CJKPVNLQNOSPAE-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
2.95
ALogP
5
HBA
2
HBD
85.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClF3N4O3
MW 456.85
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 110.0 nM 6.96 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