Compound Detail

CHEMBL3717438

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Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3717438
Phase	Preclinical
Structure Type	MOL
InChI Key	NULXZQHTQSFRHZ-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.9

MW (Da)

5.25

ALogP

HBA

HBD

99.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Kd 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	8.0	8.0	10.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.82	6.53	15.0	2
Pyruvate dehydrogenase kinase CHEMBL2096665	IC50	7.0	6.5	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	10.0	nM	8.0	Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	15.0	nM	7.82	Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ...	28199108
Pyruvate dehydrogenase kinase	IC50	=	100.0	nM	7.0	Inhibition of pyruvate dehydrogenase kinase (unknown origin) assessed as reducti...	-
Pyruvate dehydrogenase kinase	IC50	=	1000.0	nM	6.0	Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 ...	-
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	5770.0	nM	5.24	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