Compound Detail

CHEMBL5407719

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Cc1c(/C=C/C(=O)N2CCC=C(Cl)C2=O)oc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407719
Phase	Preclinical
Structure Type	MOL
InChI Key	UJTUQUMJIQYKTQ-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.8

MW (Da)

3.64

ALogP

HBA

HBD

50.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.64	5.64	2271.0	1
HepG2 CHEMBL395	IC50	5.57	5.57	2705.0	1
MCF7 CHEMBL387	IC50	5.51	5.51	3105.0	1
A549 CHEMBL392	IC50	5.45	5.45	3566.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	2271.0	nM	5.64	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
HepG2	IC50	=	2705.0	nM	5.57	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36162214
MCF7	IC50	=	3105.0	nM	5.51	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214
A549	IC50	=	3566.0	nM	5.45	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