Compound Detail

CHEMBL2035491

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O=c1c2cc(O)ccc2[se]n1CCn1[se]c2ccc(O)cc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2035491
Phase	Preclinical
Structure Type	MOL
InChI Key	OZRKFNKYXQVVSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.2

MW (Da)

First in Class Prodrug

Molecular Formula	C16H12N2O4Se2
MW	454.20

IC50 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thioredoxin reductase 1, cytoplasmic CHEMBL6035	IC50	6.5	6.5	320.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.28	5.28	5300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.18	5.18	6600.0	1
LoVo CHEMBL614721	IC50	5.18	5.18	6530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thioredoxin reductase 1, cytoplasmic	IC50	=	320.0	nM	6.5	Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by ...	22579620
MIA PaCa-2	IC50	=	5300.0	nM	5.28	Growth inhibition of human MIAPaCa2 cells after 48 hrs by MTT assay	22579620
NON-PROTEIN TARGET	IC50	=	6600.0	nM	5.18	Growth inhibition of human U87MG cells after 48 hrs by MTT assay	22579620
LoVo	IC50	=	6530.0	nM	5.18	Growth inhibition of human LoVo cells after 48 hrs by MTT assay	22579620

PubMed	DOI	Target Context	# Activities
22579620	10.1016/j.bmc.2012.04.033	Thioredoxin reductase 1, cytoplasmic	2
22579620	10.1016/j.bmc.2012.04.033	NON-PROTEIN TARGET	1
22579620	10.1016/j.bmc.2012.04.033	MIA PaCa-2	1
22579620	10.1016/j.bmc.2012.04.033	LoVo	1

Data from ChEMBL 36 via Core Engine