Compound Detail

CHEMBL4562365

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COc1ccc2c3ccnc(C)c3n(CCCCCCBr)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4562365
Phase	Preclinical
Structure Type	MOL
InChI Key	ILXVZHJQWQGNRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.3

MW (Da)

5.46

ALogP

HBA

HBD

27.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.35	6.35	450.0	1
A549 CHEMBL392	IC50	6.06	6.06	870.0	1
SMMC-7721 CHEMBL613831	IC50	5.42	5.42	3790.0	1
SGC-7901 CHEMBL614909	IC50	5.16	5.16	6940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	450.0	nM	6.35	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte...	27397495
A549	IC50	=	870.0	nM	6.06	Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte...	27397495
SMMC-7721	IC50	=	3790.0	nM	5.42	Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ...	27397495
SGC-7901	IC50	=	6940.0	nM	5.16	Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a...	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