Compound Detail

CHEMBL468181

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COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468181
Phase	Preclinical
Structure Type	MOL
InChI Key	SFAOBNMGIOTYOH-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

4.53

ALogP

HBA

HBD

85.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.86	4.86	13800.0	1
A549 CHEMBL392	IC50	4.8	4.8	15700.0	1
HeLa CHEMBL399	IC50	4.77	4.665	17100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	13800.0	nM	4.86	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
A549	IC50	=	15700.0	nM	4.8	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
HeLa	IC50	=	17100.0	nM	4.77	Cytotoxicity against human HeLa cells by MTT assay	18343123
HeLa	IC50	=	27700.0	nM	4.56	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
18343123	10.1016/j.bmc.2008.02.079	HeLa	1
18343123	10.1016/j.bmc.2008.02.079	NON-PROTEIN TARGET	1
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	HepG2	1

Data from ChEMBL 36 via Core Engine