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Compound Detail

CHEMBL3913676

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COc1ccc(-n2[se]c3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913676
Phase Preclinical
Structure Type MOL
InChI Key UFNLROFKXBUCTG-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO2Se
MW 304.21

Activity Summary

IC50 6 meas. best 7.8
EC50 1 meas. best 5.77
Ki 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 6.9133 15.9 3
Unchecked
CHEMBL612545
 Ki 7.36 7.36 44.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.9 5.9 1250.0 2
SARS-CoV-2
CHEMBL4303835
 EC50 5.77 5.77 1700.0 1
Methionine aminopeptidase 2
CHEMBL3922
 IC50 5.68 5.68 2070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.9 nM 7.8 Inhibition of Proteus mirabilis PCM 543 Urease in PBS buffer measured for 1.5 hr... 36661843
Unchecked Ki = 44.0 nM 7.36 Competitive inhibition of Sporosarcina pasteurii Urease assessed as inhibition c... 36661843
Unchecked IC50 = 91.0 nM 7.04 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959
Unchecked IC50 = 1250.0 nM 5.9 Inhibition of GST-tagged SARS-CoV-2 main protease expressed in Escherichia coli ... 34570513
Replicase polyprotein 1ab IC50 = 1250.0 nM 5.9 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524
Replicase polyprotein 1ab IC50 = 1250.26 nM 5.9 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524
SARS-CoV-2 EC50 = 1700.0 nM 5.77 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in African green mon... 34570513
Methionine aminopeptidase 2 IC50 = 2070.0 nM 5.68 Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as ... 27692546

Literature References

PubMed DOI Target Context # Activities
35099959 10.1021/acs.jmedchem.1c02102 Candida albicans 4
36661843 10.1021/acs.jmedchem.2c01799 Unchecked 4
29894943 10.1016/j.ejmech.2018.06.007 Escherichia coli 3
27692546 10.1016/j.bmcl.2016.09.050 Aminopeptidase N 2
38631262 10.1016/j.ejmech.2024.116404 ADMET 2
38925524 10.1016/j.bmcl.2024.129852 Replicase polyprotein 1ab 2
27692546 10.1016/j.bmcl.2016.09.050 Methionine aminopeptidase 2 1
27692546 10.1016/j.bmcl.2016.09.050 Leucine aminopeptidase 1
29894943 10.1016/j.ejmech.2018.06.007 Unchecked 1
34570513 10.1021/acs.jmedchem.1c00566 Unchecked 1
34570513 10.1021/acs.jmedchem.1c00566 SARS-CoV-2 1
35099959 10.1021/acs.jmedchem.1c02102 Unchecked 1

Data from ChEMBL 36 via Core Engine