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Compound Detail

CHEMBL415267

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CCN(CC)CCCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415267
Phase Preclinical
Structure Type MOL
InChI Key XRMAIQZIMRILDM-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
2.60
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25ClF3N3O4S
MW 459.92
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate dehydrogenase kinase IC50 = 66.0 nM 7.18 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