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Compound Detail

CHEMBL4561336

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

Basic Information

ChEMBL ID CHEMBL4561336
Phase Preclinical
Structure Type MOL
InChI Key FLCLKDRMVXBLHR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.52
ALogP
5
HBA
2
HBD
104.9
PSA (Ų)
0.66
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 C24H21N3O4
MW 415.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.82 6.82 151.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 6.52 6.52 302.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 6.4 6.4 399.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 6.34 6.34 461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 151.0 nM 6.82 Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 302.0 nM 6.52 Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 399.0 nM 6.4 Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 461.0 nM 6.34 Inhibition of PDHK3 (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