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Compound Detail

CHEMBL5078831

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O=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078831
Phase Preclinical
Structure Type MOL
InChI Key CSPJPLIQFUNNNU-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
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 7.89
EC50 2 meas. best 5.55
Ki 2 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.44 8.84 0.0 2
Unchecked
CHEMBL612545
 IC50 7.89 7.2467 13.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.05 6.05 883.1 2
SARS-CoV-2
CHEMBL4303835
 EC50 5.55 5.25 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.036 nM 10.44 Competitive inhibition of Sporosarcina pasteurii Urease assessed as inhibition c... 36661843
Unchecked IC50 = 13.0 nM 7.89 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959
Unchecked IC50 = 16.0 nM 7.8 Inhibition of Proteus mirabilis PCM 543 Urease in PBS buffer measured for 1.5 hr... 36661843
Unchecked Ki = 58.0 nM 7.24 Binding affinity to Candida albicans Fructose-1,6-Bisphosphate Aldolase assessed... 35099959
Unchecked IC50 = 900.0 nM 6.05 Inhibition of GST-tagged SARS-CoV-2 main protease expressed in Escherichia coli ... 34570513
Replicase polyprotein 1ab IC50 = 900.0 nM 6.05 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524
Replicase polyprotein 1ab IC50 = 883.08 nM 6.05 Inhibition of recombinant SARS CoV-2 main protease by FRET assay 38925524
SARS-CoV-2 EC50 = 2800.0 nM 5.55 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in human Calu-3 cell... 34570513
SARS-CoV-2 EC50 = 11200.0 nM 4.95 Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in African green mon... 34570513

Literature References

PubMed DOI Target Context # Activities
34570513 10.1021/acs.jmedchem.1c00566 Unchecked 6
35099959 10.1021/acs.jmedchem.1c02102 Candida albicans 4
35099959 10.1021/acs.jmedchem.1c02102 Unchecked 4
36661843 10.1021/acs.jmedchem.2c01799 Unchecked 4
34570513 10.1021/acs.jmedchem.1c00566 SARS-CoV-2 3
38925524 10.1016/j.bmcl.2024.129852 Replicase polyprotein 1ab 2
34570513 10.1021/acs.jmedchem.1c00566 No relevant target 1
35099959 10.1021/acs.jmedchem.1c02102 HaCaT 1

Data from ChEMBL 36 via Core Engine