Compound Detail

CHEMBL4746836

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CC(C)(CO)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746836
Phase	Preclinical
Structure Type	MOL
InChI Key	LRTHAEMHKZIRDS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.3

MW (Da)

4.59

ALogP

HBA

HBD

92.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.96

Kd 3 meas. best 6.68

EC50 1 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.05	7.05	90.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	6.68	6.68	210.0	1
A-375 CHEMBL613859	IC50	5.96	5.96	1100.0	1
SH-SY5Y CHEMBL614910	IC50	5.77	5.77	1700.0	1
HCT-116 CHEMBL394	IC50	5.68	5.68	2100.0	1
MCF7 CHEMBL387	IC50	5.62	5.62	2400.0	1
A549 CHEMBL392	IC50	5.5	5.5	3200.0	1
PC-3 CHEMBL390	IC50	5.42	5.42	3800.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial CHEMBL3893	Kd	5.11	5.11	7800.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141	Kd	5.04	5.04	9200.0	1
L02 CHEMBL4296457	IC50	4.84	4.84	14400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	90.0	nM	7.05	Inhibition of PDK (unknown origin) using RYHGHSMSDP as substrate after 30 mins b...	33550182
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	210.0	nM	6.68	Binding affinity to PDK1 (unknown origin) by isothermal titration calorimetry	33550182
A-375	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human A375 cells assessed as growth inhibitio...	33550182
SH-SY5Y	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human SHSY-5Y cells assessed as growth inhibi...	33550182
HCT-116	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HCT-116 cells assessed as growth inhibi...	33550182
MCF7	IC50	=	2400.0	nM	5.62	Antiproliferative activity against human MCF7 cells assessed as growth inhibitio...	33550182
A549	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human A549 cells assessed as growth inhibitio...	33550182
PC-3	IC50	=	3800.0	nM	5.42	Antiproliferative activity against human PC3 cells assessed as growth inhibition...	33550182
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	Kd	=	7800.0	nM	5.11	Binding affinity to PDK3 (unknown origin) by isothermal titration calorimetry	33550182
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	Kd	=	9200.0	nM	5.04	Binding affinity to PDK4 (unknown origin) by isothermal titration calorimetry	33550182
L02	IC50	=	14400.0	nM	4.84	Cytotoxicity against human L02 cells assessed as reduction in cell viability aft...	33550182

PubMed	DOI	Target Context	# Activities
33550182	10.1016/j.ejmech.2021.113225	A-375	39
33550182	10.1016/j.ejmech.2021.113225	Unchecked	5
33550182	10.1016/j.ejmech.2021.113225	MCF7	3
33550182	10.1016/j.ejmech.2021.113225	A549	3
33550182	10.1016/j.ejmech.2021.113225	SH-SY5Y	1
33550182	10.1016/j.ejmech.2021.113225	HCT-116	1
33550182	10.1016/j.ejmech.2021.113225	PC-3	1
33550182	10.1016/j.ejmech.2021.113225	L02	1
33550182	10.1016/j.ejmech.2021.113225	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
33550182	10.1016/j.ejmech.2021.113225	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	1
33550182	10.1016/j.ejmech.2021.113225	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial	1
33550182	10.1016/j.ejmech.2021.113225	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial	1
33550182	10.1016/j.ejmech.2021.113225	ADMET	1

Data from ChEMBL 36 via Core Engine