Compound Detail

CHEMBL4470078

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CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470078
Phase	Preclinical
Structure Type	MOL
InChI Key	VCQLZAWRWBAQKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

3.61

ALogP

HBA

HBD

110.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	6.51	6.51	311.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	6.3	6.3	503.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	311.0	nM	6.51	Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	503.0	nM	6.3	Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay	31469962

PubMed	DOI	Target Context	# Activities
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	1
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	1
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	1

Data from ChEMBL 36 via Core Engine