Compound Detail

CHEMBL3264568

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CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)/C(=C/c1ccco1)NC(C)=O)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264568
Phase	Preclinical
Structure Type	MOL
InChI Key	DFXCPUSMSWWOHT-ZIWPZCJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

3.28

ALogP

HBA

HBD

118.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	8.46	8.46	3.5	1
HepG2 CHEMBL395	IC50	7.5	7.5	31.4	1
MCF7 CHEMBL387	IC50	6.75	6.75	178.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.64	6.64	231.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	3.5	nM	8.46	Cytotoxicity against human KB cells assessed as inhibition of cell growth after ...	24745968
HepG2	IC50	=	31.4	nM	7.5	Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft...	24745968
MCF7	IC50	=	178.4	nM	6.75	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte...	24745968
NON-PROTEIN TARGET	IC50	=	231.0	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	KB	1
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	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine