Compound Detail

CHEMBL4516344

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c3ccnc(C)c3n(CCCCCBr)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516344
Phase	Preclinical
Structure Type	MOL
InChI Key	HAZPSELVKBRTES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.3

MW (Da)

5.07

ALogP

HBA

HBD

27.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.12	6.12	760.0	1
A549 CHEMBL392	IC50	5.32	5.32	4800.0	1
SMMC-7721 CHEMBL613831	IC50	5.19	5.19	6490.0	1
SGC-7901 CHEMBL614909	IC50	5.03	5.03	9340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	760.0	nM	6.12	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte...	27397495
A549	IC50	=	4800.0	nM	5.32	Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte...	27397495
SMMC-7721	IC50	=	6490.0	nM	5.19	Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ...	27397495
SGC-7901	IC50	=	9340.0	nM	5.03	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