Compound Detail

CHEMBL4061943

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O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061943
Phase	Preclinical
Structure Type	MOL
InChI Key	LJPFVFTWPCXJNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.1

MW (Da)

2.89

ALogP

HBA

HBD

66.0

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345	EC50	4.52	4.52	30000.0	1
AMPK alpha2/beta1/gamma1 CHEMBL3038455	EC50	4.44	4.44	36000.0	1
Unchecked CHEMBL612545	EC50	4.44	4.44	36000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1	EC50	=	30000.0	nM	4.52	Activation of CaMKK2-phosphorylated AMPK1 alpha1/beta1/gamma1 (unknown origin) u...	29348809
AMPK alpha2/beta1/gamma1	EC50	=	36000.0	nM	4.44	Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1...	29035567
Unchecked	EC50	=	36000.0	nM	4.44	Activation of rat hepatocytes AMPK alpha1/beta1/gamma1 expressed in baculovirus ...	31930920

PubMed	DOI	Target Context	# Activities
29035567	10.1021/acs.jmedchem.7b01344	AMPK alpha2/beta1/gamma1	2
29348809	10.1021/acsmedchemlett.7b00417	AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1	1
31930920	10.1021/acs.jmedchem.9b01701	Unchecked	1

Data from ChEMBL 36 via Core Engine