Compound Detail

CHEMBL3617754

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617754
Phase	Preclinical
Structure Type	MOL
InChI Key	LDYNVDHAOBGFMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.3

MW (Da)

4.10

ALogP

HBA

HBD

77.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.07	7.07	84.5	1
HeLa CHEMBL399	IC50	6.98	6.98	105.0	1
MCF7 CHEMBL387	IC50	6.84	6.84	144.0	1
A549 CHEMBL392	IC50	6.81	6.81	155.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	84.5	nM	7.07	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d...	26291039
HeLa	IC50	=	105.0	nM	6.98	Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by...	26291039
MCF7	IC50	=	144.0	nM	6.84	Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by...	26291039
A549	IC50	=	155.0	nM	6.81	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