Compound Detail

CHEMBL3718319

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C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc4nccnc4c3)ccc2N1C(=O)c1ccc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3718319
Phase	Preclinical
Structure Type	MOL
InChI Key	XFLXHBRVXWEPCZ-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

4.29

ALogP

HBA

HBD

106.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Ki 2 meas. best 7.8

Kd 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	8.22	8.22	6.0	1
Pyruvate dehydrogenase kinase CHEMBL2096665	IC50	8.0	7.0	10.0	2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Ki	7.8	7.8	16.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	7.44	6.48	36.0	2
Heat shock protein HSP 90-alpha CHEMBL3880	Ki	5.6	5.6	2510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	6.0	nM	8.22	Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method	28199108
Pyruvate dehydrogenase kinase	IC50	=	10.0	nM	8.0	Binding affinity to pyruvate dehydrogenase kinase (unknown origin) by VER-001603...	-
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Ki	=	16.0	nM	7.8	Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) a...	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	36.0	nM	7.44	Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of ...	28199108
Pyruvate dehydrogenase kinase	IC50	=	1000.0	nM	6.0	Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 ...	-
Heat shock protein HSP 90-alpha	Ki	=	2510.0	nM	5.6	Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) afte...	28199108
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	3010.0	nM	5.52	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