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Compound Detail

CHEMBL5612402

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CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612402
Phase Preclinical
Structure Type MOL
InChI Key WEWBRJVAHYBDGD-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.62
ALogP
6
HBA
0
HBD
53.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FN2O3S
MW 344.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 7.16
EC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.16 7.155 70.0 2
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 6.5 6.495 320.0 2
Unchecked
CHEMBL612545
 IC50 6.5 6.015 320.0 4
Human coronavirus 229E
CHEMBL613837
 EC50 4.54 4.54 29200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 70.0 nM 7.16 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 70.79 nM 7.15 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Unchecked IC50 = 320.0 nM 6.5 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 320.0 nM 6.5 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 323.59 nM 6.49 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 323.59 nM 6.49 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 2951.21 nM 5.53 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Human coronavirus 229E EC50 = 29200.0 nM 4.54 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 Replicase polyprotein 1ab 4
39068863 10.1016/j.ejmech.2024.116707 Unchecked 4
39068863 10.1016/j.ejmech.2024.116707 Human coronavirus 229E 1

Data from ChEMBL 36 via Core Engine