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Compound Detail

CHEMBL3729572

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CN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3729572
Phase Preclinical
Structure Type MOL
InChI Key MUBBTSZWDVFVLT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.65
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 7.18 7.18 66.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 7.0 6.98 100.0 2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 6.69 6.69 206.0 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 = 66.0 nM 7.18 Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 100.0 nM 7.0 Binding affinity to pyruvate dehydrogenase kinase 1 (unknown origin) incubated f... -
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 109.0 nM 6.96 Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 206.0 nM 6.69 Inhibition of PDHK2 (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

Data from ChEMBL 36 via Core Engine