Compound Detail

CHEMBL4472205

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CCCCCCCCCCCC(=O)n1c2cc(OC)ccc2c2ccnc(C)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4472205
Phase	Preclinical
Structure Type	MOL
InChI Key	QLJMITCIJCZSAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.6

MW (Da)

7.07

ALogP

HBA

HBD

44.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SGC-7901 CHEMBL614909	IC50	5.06	5.06	8760.0	1
A549 CHEMBL392	IC50	4.83	4.83	14610.0	1
SMMC-7721 CHEMBL613831	IC50	4.31	4.31	49060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SGC-7901	IC50	=	8760.0	nM	5.06	Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a...	27397495
A549	IC50	=	14610.0	nM	4.83	Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte...	27397495
SMMC-7721	IC50	=	49060.0	nM	4.31	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