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Compound Detail

CHEMBL4452536

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CN(C)C(=O)c1ccc(N(Cc2cnc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452536
Phase Preclinical
Structure Type MOL
InChI Key VJSMYBWGSKJUEL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
3.87
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.58
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 C20H18BrN3O4S
MW 476.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 7.62 7.62 24.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 7.06 7.06 87.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 7.05 7.05 90.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 6.88 6.88 132.0 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 = 24.0 nM 7.62 Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial IC50 = 87.0 nM 7.06 Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 90.0 nM 7.05 Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 132.0 nM 6.88 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
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