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Compound Detail

CHEMBL5436771

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S=C([S-])NCc1cccnc1.[K+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436771
Phase Preclinical
Structure Type MOL
InChI Key KWTULDOELMWBGF-UHFFFAOYSA-M
Parent Compound CHEMBL5500118
Active Moiety CHEMBL5500118
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

184.3
MW (Da)
1.39
ALogP
2
HBA
2
HBD
24.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H7KN2S2
MW 222.38
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.70

Activity Summary

IC50 12 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.73 6.7975 18.6 4
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.57 6.72 26.9 4
Replicase polyprotein 1a
CHEMBL3927
 IC50 6.78 6.78 165.0 2
Procathepsin L
CHEMBL3837
 IC50 4.37 4.37 42657.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18.62 nM 7.73 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Unchecked IC50 = 19.0 nM 7.72 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Replicase polyprotein 1ab IC50 = 26.92 nM 7.57 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 27.0 nM 7.57 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1a IC50 = 165.0 nM 6.78 Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Replicase polyprotein 1a IC50 = 165.96 nM 6.78 Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Replicase polyprotein 1ab IC50 = 1360.0 nM 5.87 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 1348.96 nM 5.87 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Unchecked IC50 = 1360.0 nM 5.87 Inhibition of MERS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Unchecked IC50 = 1348.96 nM 5.87 Inhibition of MERS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Procathepsin L IC50 = 42800.0 nM 4.37 Inhibition of human Cathepsin L using HiLyte Fluor488TM as substrate pre-incubat... 36796300
Procathepsin L IC50 = 42657.95 nM 4.37 Inhibition of human Cathepsin L using HiLyte Fluor488TM as substrate pre-incubat... 36796300

Literature References

PubMed DOI Target Context # Activities
36796300 10.1016/j.ejmech.2023.115186 Unchecked 6
36796300 10.1016/j.ejmech.2023.115186 Replicase polyprotein 1ab 4
36796300 10.1016/j.ejmech.2023.115186 Replicase polyprotein 1a 2
36796300 10.1016/j.ejmech.2023.115186 Procathepsin L 2
36796300 10.1016/j.ejmech.2023.115186 Vero 1

Data from ChEMBL 36 via Core Engine