Compound Detail

CHEMBL494612

Enter ChEMBL ID:

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

COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494612
Phase	Preclinical
Structure Type	MOL
InChI Key	BXADLRCAZMRNEH-HWKANZROSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

2.41

ALogP

HBA

HBD

107.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.93	4.93	11800.0	1
HeLa CHEMBL399	IC50	4.83	4.75	14800.0	2
HepG2 CHEMBL395	IC50	4.54	4.54	28700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	11800.0	nM	4.93	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
HeLa	IC50	=	14800.0	nM	4.83	Cytotoxicity against human HeLa cells by MTT assay	18343123
HeLa	IC50	=	21300.0	nM	4.67	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	28700.0	nM	4.54	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	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
20153559	10.1016/j.ejmech.2010.01.060	ADMET	1
20153559	10.1016/j.ejmech.2010.01.060	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