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Compound Detail

CHEMBL3655716

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O=c1[nH][se]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655716
Phase Preclinical
Structure Type MOL
InChI Key UELHWVKBVJWUPY-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

198.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H5NOSe
MW 198.08

Activity Summary

IC50 5 meas. best 5.89
Ki 2 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.61 7.61 24.7 1
Thioredoxin reductase
CHEMBL3638339
 Ki 6.0 6.0 1000.0 1
Urease subunit alpha/Urease subunit beta
CHEMBL3885651
 IC50 5.89 5.12 1280.0 3
Methionine aminopeptidase 2
CHEMBL3922
 IC50 5.3 5.3 4970.0 1
Thioredoxin reductase
CHEMBL3638339
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 24.7 nM 7.61 Steady state inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as ... 27524377
Thioredoxin reductase Ki = 1000.0 nM 6.0 Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2... -
Urease subunit alpha/Urease subunit beta IC50 = 1280.0 nM 5.89 Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia co... 27524377
Methionine aminopeptidase 2 IC50 = 4970.0 nM 5.3 Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as ... 27692546
Urease subunit alpha/Urease subunit beta IC50 = 6920.0 nM 5.16 Inhibition of urease in Helicobacter pylori J99 in Brucella broth using urea as ... 27524377
Thioredoxin reductase IC50 = 15000.0 nM 4.82 Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2... -
Urease subunit alpha/Urease subunit beta IC50 = 48600.0 nM 4.31 Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia co... 27524377

Literature References

PubMed DOI Target Context # Activities
27524377 10.1021/acs.jmedchem.6b00986 Urease subunit alpha/Urease subunit beta 4
27524377 10.1021/acs.jmedchem.6b00986 Unchecked 3
27692546 10.1016/j.bmcl.2016.09.050 Aminopeptidase N 2
27692546 10.1016/j.bmcl.2016.09.050 Leucine aminopeptidase 1
27692546 10.1016/j.bmcl.2016.09.050 Methionine aminopeptidase 2 1

Data from ChEMBL 36 via Core Engine