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Compound Detail

CHEMBL5612841

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CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612841
Phase Preclinical
Structure Type MOL
InChI Key TZDOSFATLAYDHP-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
34.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13FN2OS
MW 300.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.07

Activity Summary

IC50 8 meas. best 7.06
EC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.06 7.055 87.1 2
Unchecked
CHEMBL612545
 IC50 6.47 6.18 338.8 4
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 6.46 6.455 350.0 2
Human coronavirus 229E
CHEMBL613837
 EC50 4.45 4.45 35600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 87.1 nM 7.06 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 90.0 nM 7.05 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Unchecked IC50 = 340.0 nM 6.47 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 338.84 nM 6.47 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 350.0 nM 6.46 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 354.81 nM 6.45 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 1288.25 nM 5.89 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Human coronavirus 229E EC50 = 35600.0 nM 4.45 Antiviral activity against HCoV-229E expressing renilla luciferase reporter gene... 39068863

Literature References

PubMed DOI Target Context # Activities
39068863 10.1016/j.ejmech.2024.116707 Unchecked 5
39068863 10.1016/j.ejmech.2024.116707 Replicase polyprotein 1ab 4
39068863 10.1016/j.ejmech.2024.116707 Calpain-1 catalytic subunit 1
39068863 10.1016/j.ejmech.2024.116707 Human coronavirus 229E 1

Data from ChEMBL 36 via Core Engine