Compound Detail

CHEMBL4476534

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476534
Phase	Preclinical
Structure Type	MOL
InChI Key	WHBHHAKSCKVYCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.52

ALogP

HBA

HBD

90.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.54

EC50 1 meas. best 6.47

Kd 1 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	6.54	6.54	290.0	1
Unchecked CHEMBL612545	EC50	6.47	6.47	340.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	6.11	6.11	780.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	6.06	6.06	870.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	5.6	5.6	2500.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	5.42	5.42	3800.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial CHEMBL3893	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	290.0	nM	6.54	Inhibition of recombinant human His-tagged PDK1 expressed in Escherichia coli us...	30597326
Unchecked	EC50	=	340.0	nM	6.47	Inhibition of porcine PDK assessed as activation of pyruvate dehydrogenase compl...	30597326
Heat shock protein HSP90	IC50	=	780.0	nM	6.11	Inhibition of human HSP90 measured after 30 mins by fluorescence polarization as...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	870.0	nM	6.06	Binding affinity to recombinant human His-tagged PDK1 expressed in Escherichia c...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	2500.0	nM	5.6	Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli us...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	3800.0	nM	5.42	Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli us...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	IC50	=	5700.0	nM	5.24	Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli us...	30597326

PubMed	DOI	Target Context	# Activities
30597326	10.1016/j.ejmech.2018.12.051	NCI-H1975	21
30597326	10.1016/j.ejmech.2018.12.051	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	6
30597326	10.1016/j.ejmech.2018.12.051	Unchecked	4
30597326	10.1016/j.ejmech.2018.12.051	A549	2
30597326	10.1016/j.ejmech.2018.12.051	NCI-H1650	2
30597326	10.1016/j.ejmech.2018.12.051	MCF7	2
30597326	10.1016/j.ejmech.2018.12.051	A-375	2
30597326	10.1016/j.ejmech.2018.12.051	HepG2	2
30597326	10.1016/j.ejmech.2018.12.051	HCT-116	2
30597326	10.1016/j.ejmech.2018.12.051	ADMET	2
30597326	10.1016/j.ejmech.2018.12.051	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	1
30597326	10.1016/j.ejmech.2018.12.051	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	1
30597326	10.1016/j.ejmech.2018.12.051	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	1
30597326	10.1016/j.ejmech.2018.12.051	Heat shock protein HSP90	1
30597326	10.1016/j.ejmech.2018.12.051	BEAS-2B	1
30597326	10.1016/j.ejmech.2018.12.051	Mus musculus	1

Data from ChEMBL 36 via Core Engine