Compound Detail

CHEMBL493990

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COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493990
Phase	Preclinical
Structure Type	MOL
InChI Key	VQCIDAHCJLQCAB-KOBPDPAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

2.73

ALogP

HBA

HBD

145.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	4.84	4.84	14300.0	1
MCF7 CHEMBL387	IC50	4.82	4.82	15100.0	1
PC-3 CHEMBL390	IC50	4.71	4.71	19300.0	1
LNCaP CHEMBL612518	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	14300.0	nM	4.84	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	19249204
MCF7	IC50	=	15100.0	nM	4.82	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	19249204
PC-3	IC50	=	19300.0	nM	4.71	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	19249204
LNCaP	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay	19249204

PubMed	DOI	Target Context	# Activities
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