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Compound Detail

CHEMBL5092396

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O=c1c2ccccc2[se]n1-c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092396
Phase Preclinical
Structure Type MOL
InChI Key AUNYFNONXIUSKI-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8F3NOSe
MW 342.18

Activity Summary

IC50 5 meas. best 7.08
EC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.08 6.32 84.0 2
SARS-CoV-2
CHEMBL4303835
 EC50 6.1 6.0233 800.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.56 5.56 2766.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 84.0 nM 7.08 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959
SARS-CoV-2 EC50 = 800.0 nM 6.1 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in African green mon... 34570513
SARS-CoV-2 EC50 = 840.0 nM 6.08 Antiviral activity against SARS-CoV-2 infected in human Calu-3 cells assessed as... 37244162
SARS-CoV-2 EC50 = 1300.0 nM 5.89 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in human Calu-3 cell... 34570513
Unchecked IC50 = 2770.0 nM 5.56 Inhibition of GST-tagged SARS-CoV-2 main protease expressed in Escherichia coli ... 34570513
Replicase polyprotein 1ab IC50 = 2770.0 nM 5.56 Inhibition of GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli ... 37244162
Replicase polyprotein 1ab IC50 = 2770.0 nM 5.56 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524
Replicase polyprotein 1ab IC50 = 2766.94 nM 5.56 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524

Literature References

PubMed DOI Target Context # Activities
34570513 10.1021/acs.jmedchem.1c00566 SARS-CoV-2 4
35099959 10.1021/acs.jmedchem.1c02102 Candida albicans 4
38925524 10.1016/j.bmcl.2024.129852 Replicase polyprotein 1ab 2
34570513 10.1021/acs.jmedchem.1c00566 Unchecked 1
34570513 10.1021/acs.jmedchem.1c00566 No relevant target 1
34570513 10.1021/acs.jmedchem.1c00566 ADMET 1
35099959 10.1021/acs.jmedchem.1c02102 Unchecked 1
35099959 10.1021/acs.jmedchem.1c02102 HaCaT 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1
37244162 10.1016/j.ejmech.2023.115491 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine