Compound Detail

CHEMBL3264555

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O)C(C)(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264555
Phase	Preclinical
Structure Type	MOL
InChI Key	JBWSKCZJOQFAKZ-SRQZSANQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

3.35

ALogP

HBA

HBD

122.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.32	7.32	47.7	1
MCF7 CHEMBL387	IC50	7.21	7.21	62.0	1
KB CHEMBL398	IC50	7.11	7.11	77.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.64	6.64	228.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	47.7	nM	7.32	Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft...	24745968
MCF7	IC50	=	62.0	nM	7.21	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte...	24745968
KB	IC50	=	77.4	nM	7.11	Cytotoxicity against human KB cells assessed as inhibition of cell growth after ...	24745968
NON-PROTEIN TARGET	IC50	=	228.4	nM	6.64	Cytotoxicity against human Lu cells assessed as inhibition of cell growth after ...	24745968

PubMed	DOI	Target Context	# Activities
24745968	10.1016/j.bmcl.2014.03.091	HepG2	1
24745968	10.1016/j.bmcl.2014.03.091	MCF7	1
24745968	10.1016/j.bmcl.2014.03.091	KB	1
24745968	10.1016/j.bmcl.2014.03.091	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine