Compound Detail

CHEMBL4100504

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Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100504
Phase	Preclinical
Structure Type	MOL
InChI Key	MZYFUTAKZNZIFC-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.9

MW (Da)

4.50

ALogP

HBA

HBD

86.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.2

Kd 2 meas. best 7.72

Ki 2 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	7.72	7.61	19.0	2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Ki	7.43	7.43	37.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.2	6.38	63.0	2
Heat shock protein HSP 90-alpha CHEMBL3880	Ki	5.7	5.7	1980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	19.0	nM	7.72	Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	32.0	nM	7.5	Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Ki	=	37.0	nM	7.43	Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) a...	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	63.0	nM	7.2	Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ...	28199108
Heat shock protein HSP 90-alpha	Ki	=	1980.0	nM	5.7	Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) afte...	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	2740.0	nM	5.56	Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation o...	28199108

PubMed	DOI	Target Context	# Activities
28199108	10.1021/acs.jmedchem.6b01478	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	5
28199108	10.1021/acs.jmedchem.6b01478	Heat shock protein HSP 90-alpha	1
28199108	10.1021/acs.jmedchem.6b01478	Heat shock protein HSP90	1
28199108	10.1021/acs.jmedchem.6b01478	PC-3	1

Data from ChEMBL 36 via Core Engine