Compound Detail

CHEMBL5431323

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc2cc(C(=O)N3CCC=C(Cl)C3=O)cc(OC)c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5431323
Phase	Preclinical
Structure Type	MOL
InChI Key	GBYSJVREIATANH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.8

MW (Da)

3.37

ALogP

HBA

HBD

74.3

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.72	5.72	1906.0	1
HepG2 CHEMBL395	IC50	5.68	5.68	2067.0	1
MCF7 CHEMBL387	IC50	5.63	5.63	2353.0	1
A549 CHEMBL392	IC50	5.36	5.36	4375.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	1906.0	nM	5.72	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
HepG2	IC50	=	2067.0	nM	5.68	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36162214
MCF7	IC50	=	2353.0	nM	5.63	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214
A549	IC50	=	4375.0	nM	5.36	Antiproliferative activity against human A549 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