Compound Detail

CHEMBL4470843

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CN(C)C(=O)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470843
Phase	Preclinical
Structure Type	MOL
InChI Key	BTMDJLDUVYTZBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.4

MW (Da)

4.67

ALogP

HBA

HBD

81.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	6.85	6.85	140.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	6.56	6.56	273.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	140.0	nM	6.85	Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	273.0	nM	6.56	Inhibition of PDHK4 (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