Compound Detail

CHEMBL209219

Enter ChEMBL ID:

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

COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209219
Phase	Preclinical
Structure Type	MOL
InChI Key	NLMMJZSGEQGKCK-PDHRXESYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.4

MW (Da)

3.87

ALogP

HBA

HBD

114.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.58	5.13	2600.0	2
PC-3 CHEMBL390	IC50	4.85	4.64	14000.0	2
MCF7 CHEMBL387	IC50	4.42	4.42	37600.0	1
MDA-MB-231 CHEMBL400	IC50	4.38	4.38	41700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	2600.0	nM	5.58	Cytotoxicity against human LNCaP cell line	16789753
PC-3	IC50	=	14000.0	nM	4.85	Cytotoxicity against human PC3 cell line	16789753
LNCaP	IC50	=	21100.0	nM	4.68	Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay	19249204
PC-3	IC50	=	37200.0	nM	4.43	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	19249204
MCF7	IC50	=	37600.0	nM	4.42	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	19249204
MDA-MB-231	IC50	=	41700.0	nM	4.38	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	19249204

PubMed	DOI	Target Context	# Activities
16789753	10.1021/jm051043z	LNCaP	1
16789753	10.1021/jm051043z	PC-3	1
19249204	10.1016/j.bmcl.2009.01.104	PC-3	1
19249204	10.1016/j.bmcl.2009.01.104	LNCaP	1
19249204	10.1016/j.bmcl.2009.01.104	MCF7	1
19249204	10.1016/j.bmcl.2009.01.104	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine