Compound Detail

CHEMBL4642740

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COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4642740
Phase	Preclinical
Structure Type	MOL
InChI Key	LYCXJNWBDVXQFQ-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.9

MW (Da)

2.45

ALogP

HBA

HBD

100.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.31	7.31	48.7	1
HepG2 CHEMBL395	IC50	6.18	6.18	661.5	1
Hepatocyte CHEMBL613362	IC50	6.14	6.14	719.5	1

Parameter	Value	Units	Species
CL	90000.0	mL.min-1.g-1	Mus musculus
CL	356.4	mL.min-1.kg-1	Mus musculus
T1/2	0.2567	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	48.7	nM	7.31	Inhibition of rabbit muscle Glycogen phosphorylase measured phosphate release fr...	32527535
HepG2	IC50	=	661.5	nM	6.18	Inhibition of glycogenolysis in human HepG2 cells assessed as GCN-stimulated gly...	32527535
Hepatocyte	IC50	=	719.5	nM	6.14	Inhibition of glycogenolysis in rat hepatocytes assessed as GCN-stimulated glyco...	32527535

PubMed	DOI	Target Context	# Activities
32527535	10.1016/j.bmcl.2020.127117	No relevant target	4
32527535	10.1016/j.bmcl.2020.127117	ADMET	4
32527535	10.1016/j.bmcl.2020.127117	Unchecked	1
32527535	10.1016/j.bmcl.2020.127117	HepG2	1
32527535	10.1016/j.bmcl.2020.127117	Hepatocyte	1

Data from ChEMBL 36 via Core Engine