Compound Detail

CHEMBL4575355

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CN(C)C(=O)c1ccc(N(Cc2ccc(Br)o2)C(=O)c2ccc(O)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4575355
Phase	Preclinical
Structure Type	MOL
InChI Key	CYJUFMHEEQFJAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.3

MW (Da)

4.00

ALogP

HBA

HBD

94.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861	IC50	8.0	6.84	10.0	2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	IC50	7.89	7.2	13.0	2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.44	7.44	36.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial CHEMBL3893	IC50	7.23	7.23	59.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	6.08	6.08	830.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.85	5.85	1400.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	10.0	nM	8.0	Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	13.0	nM	7.89	Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	36.0	nM	7.44	Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	IC50	=	59.0	nM	7.23	Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	IC50	=	310.0	nM	6.51	Inhibition of PDHK4 (unknown origin) assessed as reduction in NAD measured for 3...	31469962
Heat shock protein HSP90	IC50	=	830.0	nM	6.08	Inhibition of HSP90 (unknown origin)	31469962
Cytochrome P450 3A4	IC50	=	1400.0	nM	5.85	Inhibition of CYP3A4 (unknown origin)	31469962
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	IC50	=	2087.0	nM	5.68	Inhibition of PDHK2 (unknown origin) assessed as reduction in NAD measured for 3...	31469962
Cytochrome P450 2C19	IC50	=	4300.0	nM	5.37	Inhibition of CYP2C19 (unknown origin)	31469962

PubMed	DOI	Target Context	# Activities
31469962	10.1021/acs.jmedchem.9b00565	NCI-H1299	15
31469962	10.1021/acs.jmedchem.9b00565	DU-145	5
31469962	10.1021/acs.jmedchem.9b00565	Pyruvate dehydrogenase kinase	3
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	2
31469962	10.1021/acs.jmedchem.9b00565	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	2
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
31469962	10.1021/acs.jmedchem.9b00565	Heat shock protein HSP90	1
31469962	10.1021/acs.jmedchem.9b00565	Cytochrome P450 1A2	1
31469962	10.1021/acs.jmedchem.9b00565	Cytochrome P450 2C9	1
31469962	10.1021/acs.jmedchem.9b00565	Cytochrome P450 2C19	1
31469962	10.1021/acs.jmedchem.9b00565	Cytochrome P450 2D6	1
31469962	10.1021/acs.jmedchem.9b00565	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine