Compound Detail

CHEMBL5409808

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COc1cc2cc(C(=O)N3CCC=CC3=O)cc(OC)c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409808
Phase	Preclinical
Structure Type	MOL
InChI Key	JQFJPZNZVNLATB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

2.80

ALogP

HBA

HBD

74.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.66	5.66	2185.0	1
MGC-803 CHEMBL3706566	IC50	5.63	5.63	2319.0	1
HeLa CHEMBL399	IC50	5.56	5.56	2778.0	1
MCF7 CHEMBL387	IC50	5.4	5.4	3968.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2185.0	nM	5.66	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36162214
MGC-803	IC50	=	2319.0	nM	5.63	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
HeLa	IC50	=	2778.0	nM	5.56	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36162214
MCF7	IC50	=	3968.0	nM	5.4	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214

PubMed	DOI	Target Context	# Activities
36162214	10.1016/j.ejmech.2022.114738	A549	1
36162214	10.1016/j.ejmech.2022.114738	HepG2	1
36162214	10.1016/j.ejmech.2022.114738	HeLa	1
36162214	10.1016/j.ejmech.2022.114738	MCF7	1
36162214	10.1016/j.ejmech.2022.114738	MGC-803	1
36162214	10.1016/j.ejmech.2022.114738	U-937	1

Data from ChEMBL 36 via Core Engine