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Compound Detail

CHEMBL4475200

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CC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475200
Phase Preclinical
Structure Type MOL
InChI Key WAAULLSROCPWBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.49
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO4
MW 389.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 6.22 6.22 600.0 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 = 600.0 nM 6.22 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