Compound Detail

CHEMBL4440995

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COc1ccc2c3ccnc(C)c3n(CCCCCl)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4440995
Phase	Preclinical
Structure Type	MOL
InChI Key	PWGZIUXFRJXJFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.8

MW (Da)

4.53

ALogP

HBA

HBD

27.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.53	5.53	2940.0	1
SGC-7901 CHEMBL614909	IC50	5.14	5.14	7210.0	1
A549 CHEMBL392	IC50	5.06	5.06	8730.0	1
SMMC-7721 CHEMBL613831	IC50	4.75	4.75	17940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2940.0	nM	5.53	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte...	27397495
SGC-7901	IC50	=	7210.0	nM	5.14	Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a...	27397495
A549	IC50	=	8730.0	nM	5.06	Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte...	27397495
SMMC-7721	IC50	=	17940.0	nM	4.75	Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ...	27397495

PubMed	DOI	Target Context	# Activities
27397495	10.1016/j.bmcl.2016.06.087	MCF7	1
27397495	10.1016/j.bmcl.2016.06.087	SGC-7901	1
27397495	10.1016/j.bmcl.2016.06.087	SMMC-7721	1
27397495	10.1016/j.bmcl.2016.06.087	A549	1

Data from ChEMBL 36 via Core Engine