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Compound Detail

CHEMBL4590273

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Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590273
Phase Preclinical
Structure Type MOL
InChI Key SHLBJLRRZKJCRW-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
3.35
ALogP
5
HBA
1
HBD
42.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4S2
MW 328.47
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.44

Activity Summary

IC50 15 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 8.1 7.028 8.0 5
Unchecked
CHEMBL612545
 IC50 7.8 6.7475 16.0 4
Replicase polyprotein 1a
CHEMBL3927
 IC50 6.42 6.42 380.2 2
SARS-CoV-2
CHEMBL4303835
 IC50 5.97 5.97 1060.0 1
Human coronavirus 229E
CHEMBL613837
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 8.0 nM 8.1 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Unchecked IC50 = 16.0 nM 7.8 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Unchecked IC50 = 16.22 nM 7.79 Inhibition of hCoV-229E N-terminal 6His-SUMO-tagged 3CL protease expressed in Es... 36796300
Replicase polyprotein 1ab IC50 = 21.0 nM 7.68 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 21.38 nM 7.67 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1a IC50 = 383.0 nM 6.42 Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Replicase polyprotein 1a IC50 = 380.19 nM 6.42 Inhibition of SARS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
SARS-CoV-2 IC50 = 1060.0 nM 5.97 Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as inhibit... 36796300
Human coronavirus 229E IC50 = 1340.0 nM 5.87 Antiviral activity against hCoV-229E infected in human Huh-7 cells assessed as i... 36796300
Replicase polyprotein 1ab IC50 = 1412.54 nM 5.85 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Replicase polyprotein 1ab IC50 = 1460.0 nM 5.84 Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in E... 36796300
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of MERS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300
Unchecked IC50 = 1995.26 nM 5.7 Inhibition of MERS-CoV N-terminal 6His-SUMO-tagged 3CL protease expressed in Esc... 36796300

Literature References

PubMed DOI Target Context # Activities
36796300 10.1016/j.ejmech.2023.115186 Replicase polyprotein 1ab 7
36796300 10.1016/j.ejmech.2023.115186 Unchecked 6
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2
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 SARS-CoV-2 1
36796300 10.1016/j.ejmech.2023.115186 Vero 1
36796300 10.1016/j.ejmech.2023.115186 Human coronavirus 229E 1

Data from ChEMBL 36 via Core Engine