Compound Detail

CHEMBL3617866

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COc1cc(C(c2ccccc2)N(CCCl)CCCl)c(O)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617866
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJMBBCSEKPLCNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.4

MW (Da)

5.05

ALogP

HBA

HBD

66.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.43	8.43	3.7	1
MDA-MB-231 CHEMBL400	IC50	6.56	6.56	278.0	1
HeLa CHEMBL399	IC50	6.32	6.32	480.0	1
A549 CHEMBL392	IC50	6.3	6.3	501.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3.69	nM	8.43	Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by...	26291039
MDA-MB-231	IC50	=	278.0	nM	6.56	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d...	26291039
HeLa	IC50	=	480.0	nM	6.32	Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by...	26291039
A549	IC50	=	501.0	nM	6.3	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