Compound Detail

CHEMBL493002

Enter ChEMBL ID:

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

NS(=O)(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OS(N)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493002
Phase	Preclinical
Structure Type	MOL
InChI Key	BONRNUYKXDDRGR-FACPPWRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

1.15

ALogP

HBA

HBD

155.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.46	5.46	3500.0	1
MDA-MB-231 CHEMBL400	IC50	5.38	5.38	4200.0	1
PC-3 CHEMBL390	IC50	5.29	5.29	5100.0	1
LNCaP CHEMBL612518	IC50	5.29	5.29	5100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3500.0	nM	5.46	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	19249204
MDA-MB-231	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as...	19249204
PC-3	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	19249204
LNCaP	IC50	=	5100.0	nM	5.29	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