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Compound Detail

CHEMBL4534284

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CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534284
Phase Preclinical
Structure Type MOL
InChI Key FUOYLHLTUNTBFV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
4.30
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN2O4
MW 424.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 6.9 6.9 126.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 6.77 6.77 169.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 126.0 nM 6.9 Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 169.0 nM 6.77 Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay 31469962

Literature References

PubMed DOI Target Context # Activities
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 1
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 1
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial 1
31469962 10.1021/acs.jmedchem.9b00565 NCI-H1299 1
31469962 10.1021/acs.jmedchem.9b00565 DU-145 1

Data from ChEMBL 36 via Core Engine