Compound Detail

CHEMBL3617755

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CCCC(c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)N(CCCl)CCCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617755
Phase	Preclinical
Structure Type	MOL
InChI Key	CMSBSFIUOSFUQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.3

MW (Da)

4.49

ALogP

HBA

HBD

77.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.21	7.21	61.9	1
MCF7 CHEMBL387	IC50	7.16	7.16	69.5	1
HeLa CHEMBL399	IC50	6.82	6.82	152.0	1
A549 CHEMBL392	IC50	6.52	6.52	302.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	61.9	nM	7.21	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d...	26291039
MCF7	IC50	=	69.5	nM	7.16	Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by...	26291039
HeLa	IC50	=	152.0	nM	6.82	Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by...	26291039
A549	IC50	=	302.0	nM	6.52	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