Compound Detail

CHEMBL4434775

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C[C@H]1CCc2c(sc3nc(SCCN4CCCC4)n(N)c(=O)c23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4434775
Phase	Preclinical
Structure Type	MOL
InChI Key	JWIHJQJNIKCKKN-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

2.48

ALogP

HBA

HBD

64.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.57

EC50 1 meas. best 5.8

Kd 1 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.8	5.8	1600.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	5.57	5.57	2700.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	5.46	5.46	3500.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	5.23	5.23	5900.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial CHEMBL3893	IC50	5.08	5.08	8300.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	4.98	4.98	10500.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	4.83	4.83	14700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1600.0	nM	5.8	Inhibition of porcine PDK assessed as activation of pyruvate dehydrogenase compl...	30597326
Heat shock protein HSP90	IC50	=	2700.0	nM	5.57	Inhibition of human HSP90 measured after 30 mins by fluorescence polarization as...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	3500.0	nM	5.46	Binding affinity to recombinant human His-tagged PDK1 expressed in Escherichia c...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	5900.0	nM	5.23	Inhibition of recombinant human His-tagged PDK1 expressed in Escherichia coli us...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	IC50	=	8300.0	nM	5.08	Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli us...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	10500.0	nM	4.98	Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli us...	30597326
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	14700.0	nM	4.83	Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli us...	30597326

PubMed	DOI	Target Context	# Activities
30597326	10.1016/j.ejmech.2018.12.051	Unchecked	4
30597326	10.1016/j.ejmech.2018.12.051	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	2
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	NCI-H1975	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	[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	ADMET	1

Data from ChEMBL 36 via Core Engine