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Compound Detail

CHEMBL4439097

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CC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439097
Phase Preclinical
Structure Type MOL
InChI Key WCPRXVWWCVQOSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.54
ALogP
5
HBA
2
HBD
92.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F3N2O4
MW 416.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 6.84 6.84 143.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 143.0 nM 6.84 Inhibition of PDK4 (unknown origin) 30623649

Literature References

PubMed DOI Target Context # Activities
30623649 10.1021/acs.jmedchem.8b01168 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 2

Data from ChEMBL 36 via Core Engine