Compound Detail

CHEMBL4645339

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COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2cc(CCOC(=O)CCC(=O)n3cc(/C=C/c4cccnc4)c4ccccc43)nn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645339
Phase	Preclinical
Structure Type	MOL
InChI Key	LJDAZCPWCZBFKM-CJQREAPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

875.9

MW (Da)

8.20

ALogP

HBA

HBD

172.2

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	6.19	6.19	650.0	1
HepG2 CHEMBL395	IC50	5.68	5.68	2100.0	1
HCT-116 CHEMBL394	IC50	5.62	5.62	2400.0	1
A549 CHEMBL392	IC50	5.42	5.42	3810.0	1
L02 CHEMBL4296457	IC50	4.93	4.93	11830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	650.0	nM	6.19	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31830637
HepG2	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31830637
HCT-116	IC50	=	2400.0	nM	5.62	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31830637
A549	IC50	=	3810.0	nM	5.42	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31830637
L02	IC50	=	11830.0	nM	4.93	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