Compound Detail

CHEMBL3617862

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COc1ccc(C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617862
Phase	Preclinical
Structure Type	MOL
InChI Key	NIMFWJCYDLVNST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.4

MW (Da)

4.75

ALogP

HBA

HBD

87.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.27	8.27	5.4	1
MDA-MB-231 CHEMBL400	IC50	7.89	7.89	12.9	1
HeLa CHEMBL399	IC50	6.34	6.34	457.0	1
A549 CHEMBL392	IC50	6.0	6.0	1010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	5.36	nM	8.27	Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by...	26291039
MDA-MB-231	IC50	=	12.9	nM	7.89	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d...	26291039
HeLa	IC50	=	457.0	nM	6.34	Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by...	26291039
A549	IC50	=	1010.0	nM	6.0	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	MCF10	1
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