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Compound Detail

CHEMBL2035460

ETHASELEN
Phase I
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Phase I
O=c1c2ccccc2[se]n1CCn1[se]c2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035460
Name ETHASELEN
Phase Phase I
Structure Type MOL
InChI Key SFFSGPCYJCMDJM-UHFFFAOYSA-N

Known Names

Bbske Compound eb Ethaselen Ethaselen-1 Shuang-xi-zuo-wan-1
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
1
Indications

Molecular Properties

422.2
MW (Da)

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C16H12N2O2Se2
MW 422.20

Indications

Carcinoma, Non-Small-Cell Lung

Activity Summary

IC50 12 meas. best 6.46
Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase
CHEMBL3638339
 Ki 7.3 7.3 50.0 1
Thioredoxin reductase 1, cytoplasmic
CHEMBL6035
 IC50 6.46 5.84 350.0 2
Thioredoxin reductase
CHEMBL3638339
 IC50 5.7 5.7 2000.0 1
A549
CHEMBL392
 IC50 5.49 5.49 3260.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.42 5.42 3790.0 1
Thioredoxin reductase
CHEMBL2096978
 IC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.19 5.08 6410.0 2
LoVo
CHEMBL614721
 IC50 5.12 5.12 7670.0 1
DU-145
CHEMBL613508
 IC50 4.81 4.81 15450.0 1
HeLa
CHEMBL399
 IC50 4.8 4.8 15860.0 1
PC-3
CHEMBL390
 IC50 4.75 4.75 17810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase Ki = 50.0 nM 7.3 Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2... -
Thioredoxin reductase 1, cytoplasmic IC50 = 350.0 nM 6.46 Inhibition of TrxR1 in rat liver homogenate preincubated for 5 mins measured by ... 22579620
Thioredoxin reductase IC50 = 2000.0 nM 5.7 Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2... -
A549 IC50 = 3260.0 nM 5.49 Antiproliferative activity against human A549 cells after 48 hrs by CCK8 assay 26786698
MIA PaCa-2 IC50 = 3790.0 nM 5.42 Growth inhibition of human MIAPaCa2 cells after 48 hrs by MTT assay 22579620
Thioredoxin reductase IC50 = 5000.0 nM 5.3 Inhibition of TrxR in human U87MG cells after 12 hrs by insulin-reducing method 22579620
Thioredoxin reductase 1, cytoplasmic IC50 = 6000.0 nM 5.22 Non-competitive inhibition of rat TrxR1 22579620
NON-PROTEIN TARGET IC50 = 6410.0 nM 5.19 Growth inhibition of human U87MG cells after 48 hrs by MTT assay 22579620
LoVo IC50 = 7670.0 nM 5.12 Growth inhibition of human LoVo cells after 48 hrs by MTT assay 22579620
NON-PROTEIN TARGET IC50 = 10680.0 nM 4.97 Antiproliferative activity against human SMMC7721 cells after 48 hrs by CCK8 ass... 26786698
DU-145 IC50 = 15450.0 nM 4.81 Anticancer activity against human DU-145 cells assessed as cell growth inhibitio... 34217061
HeLa IC50 = 15860.0 nM 4.8 Antiproliferative activity against human HeLa cells after 48 hrs by CCK8 assay 26786698
PC-3 IC50 = 17810.0 nM 4.75 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 34217061

Literature References

PubMed DOI Target Context # Activities
34649064 10.1016/j.ejmech.2021.113897 MHCC97H 3
22579620 10.1016/j.bmc.2012.04.033 Thioredoxin reductase 1, cytoplasmic 3
22579620 10.1016/j.bmc.2012.04.033 Thioredoxin reductase 3
30071406 10.1016/j.ejmech.2018.07.063 BEAS-2B 3
30071406 10.1016/j.ejmech.2018.07.063 Calu-1 3
30071406 10.1016/j.ejmech.2018.07.063 184B5 3
30071406 10.1016/j.ejmech.2018.07.063 MCF7 3
30071406 10.1016/j.ejmech.2018.07.063 CCRF-CEM 3
30071406 10.1016/j.ejmech.2018.07.063 HT-29 3
30071406 10.1016/j.ejmech.2018.07.063 PC-3 3
30071406 10.1016/j.ejmech.2018.07.063 Unchecked 2
26786698 10.1016/j.bmcl.2016.01.017 L929 1
34217061 10.1016/j.ejmech.2021.113621 DU-145 1
22579620 10.1016/j.bmc.2012.04.033 LoVo 1
26786698 10.1016/j.bmcl.2016.01.017 A549 1
26786698 10.1016/j.bmcl.2016.01.017 HeLa 1
26786698 10.1016/j.bmcl.2016.01.017 NON-PROTEIN TARGET 1
22579620 10.1016/j.bmc.2012.04.033 Unchecked 1
22579620 10.1016/j.bmc.2012.04.033 Glutathione reductase, mitochondrial 1
22579620 10.1016/j.bmc.2012.04.033 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine