Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL306028

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306028
Phase Preclinical
Structure Type MOL
InChI Key VPETUWRKODTKNY-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.8
MW (Da)
2.47
ALogP
5
HBA
3
HBD
108.4
PSA (Ų)
0.64
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 C16H15ClF3N3O4S
MW 437.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 140.0 nM 6.85 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 1

Data from ChEMBL 36 via Core Engine