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Compound Detail

CHEMBL4591977

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CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4591977
Phase Preclinical
Structure Type MOL
InChI Key VHKGMHJQUFVXHX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
4.47
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.57
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 C21H19BrN2O4S
MW 475.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
CHEMBL4141
 IC50 8.3 8.3 5.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
CHEMBL3861
 IC50 8.1 8.1 8.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 8.05 8.05 9.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
CHEMBL3893
 IC50 7.1 7.1 80.0 1
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.24 5.24 5790.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.11 5.11 7800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.75 4.75 18000.0 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 = 5.0 nM 8.3 Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial IC50 = 8.0 nM 8.1 Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 9.0 nM 8.05 Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay 31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial IC50 = 80.0 nM 7.1 Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay 31469962
Heat shock protein HSP90 IC50 = 5790.0 nM 5.24 Inhibition of HSP90 (unknown origin) 31469962
Cytochrome P450 2C19 IC50 = 7800.0 nM 5.11 Inhibition of CYP2C19 (unknown origin) 31469962
Cytochrome P450 2C9 IC50 = 18000.0 nM 4.75 Inhibition of CYP2C9 (unknown origin) 31469962

Literature References

PubMed DOI Target Context # Activities
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial 3
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial 3
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 3
31469962 10.1021/acs.jmedchem.9b00565 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial 2
31469962 10.1021/acs.jmedchem.9b00565 Heat shock protein HSP90 1
31469962 10.1021/acs.jmedchem.9b00565 NCI-H1299 1
31469962 10.1021/acs.jmedchem.9b00565 DU-145 1
31469962 10.1021/acs.jmedchem.9b00565 Cytochrome P450 1A2 1
31469962 10.1021/acs.jmedchem.9b00565 Cytochrome P450 2C9 1
31469962 10.1021/acs.jmedchem.9b00565 Cytochrome P450 2C19 1
31469962 10.1021/acs.jmedchem.9b00565 Cytochrome P450 2D6 1
31469962 10.1021/acs.jmedchem.9b00565 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine