Compound Detail

CHEMBL4646906

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCC(=O)n1cc(/C=C/c2cccnc2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4646906
Phase	Preclinical
Structure Type	MOL
InChI Key	NEWUWRCUPSARDJ-XGRKLIJNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

618.7

MW (Da)

7.44

ALogP

HBA

HBD

98.1

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.05	6.05	900.0	1
U-87 MG CHEMBL614247	IC50	5.79	5.79	1610.0	1
HepG2 CHEMBL395	IC50	5.75	5.75	1760.0	1
A549 CHEMBL392	IC50	5.67	5.67	2130.0	1
L02 CHEMBL4296457	IC50	5.0	5.0	9910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	900.0	nM	6.05	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31830637
U-87 MG	IC50	=	1610.0	nM	5.79	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31830637
HepG2	IC50	=	1760.0	nM	5.75	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31830637
A549	IC50	=	2130.0	nM	5.67	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31830637
L02	IC50	=	9910.0	nM	5.0	Cytotoxicity against human LO2 cells assessed as reduction in cell growth measur...	31830637

PubMed	DOI	Target Context	# Activities
31830637	10.1016/j.ejmech.2019.111949	U-87 MG	1
31830637	10.1016/j.ejmech.2019.111949	HepG2	1
31830637	10.1016/j.ejmech.2019.111949	A549	1
31830637	10.1016/j.ejmech.2019.111949	HCT-116	1
31830637	10.1016/j.ejmech.2019.111949	L02	1
31830637	10.1016/j.ejmech.2019.111949	Unchecked	1

Data from ChEMBL 36 via Core Engine