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Compound Detail

CHEMBL5612298

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CSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612298
Phase Preclinical
Structure Type MOL
InChI Key JFRAKXWYJYLJOU-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
3.76
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 C16H14N2OS
MW 282.37
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

IC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.41 6.41 389.1 2
Unchecked
CHEMBL612545
 IC50 5.81 5.5525 1548.8 4
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 5.72 5.72 1900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 390.0 nM 6.41 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 389.05 nM 6.41 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Unchecked IC50 = 1548.82 nM 5.81 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 1900.0 nM 5.72 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 1905.46 nM 5.72 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 5011.87 nM 5.3 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863

Literature References

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

Data from ChEMBL 36 via Core Engine