Compound Detail

CHEMBL3617753

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O=C1c2ccccc2C(=O)c2c(O)c(CN(CCCl)CCCl)cc(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617753
Phase	Preclinical
Structure Type	MOL
InChI Key	PCRAINYXUPQFIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.2

MW (Da)

3.15

ALogP

HBA

HBD

77.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.15	9.15	0.7	1
HeLa CHEMBL399	IC50	6.86	6.86	139.0	1
MDA-MB-231 CHEMBL400	IC50	6.68	6.68	211.0	1
A549 CHEMBL392	IC50	6.29	6.29	519.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.714	nM	9.15	Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by...	26291039
HeLa	IC50	=	139.0	nM	6.86	Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by...	26291039
MDA-MB-231	IC50	=	211.0	nM	6.68	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d...	26291039
A549	IC50	=	519.0	nM	6.29	Cytotoxicity against human A549 cells assessed as cell viability after 5 days by...	26291039

PubMed	DOI	Target Context	# Activities
26291039	10.1016/j.ejmech.2015.08.006	A549	1
26291039	10.1016/j.ejmech.2015.08.006	MCF7	1
26291039	10.1016/j.ejmech.2015.08.006	HeLa	1
26291039	10.1016/j.ejmech.2015.08.006	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine