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Compound Detail

CHEMBL5614072

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CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5614072
Phase Preclinical
Structure Type MOL
InChI Key XPCPWVBFYFKQTO-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.48
ALogP
6
HBA
0
HBD
53.4
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 C17H14N2O3S
MW 326.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 7.18
EC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.18 7.0825 66.1 4
Unchecked
CHEMBL612545
 IC50 6.82 6.4125 150.0 4
Replicase polyprotein 1ab
CHEMBL4888440
 IC50 6.13 6.125 741.3 2
SARS-CoV-2
CHEMBL4303835
 EC50 5.51 5.51 3100.0 1
Human coronavirus 229E
CHEMBL613837
 EC50 5.32 5.32 4800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2667 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 66.07 nM 7.18 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
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 = 85.11 nM 7.07 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Replicase polyprotein 1ab IC50 = 120.23 nM 6.92 Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substra... 39068863
Unchecked IC50 = 150.0 nM 6.82 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Unchecked IC50 = 151.36 nM 6.82 Inhibition of C-terminal 6-His tagged recombinant SARS-CoV 3CLpro (Ser1 to Gln30... 39068863
Replicase polyprotein 1ab IC50 = 741.31 nM 6.13 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Replicase polyprotein 1ab IC50 = 750.0 nM 6.12 Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrat... 39068863
Unchecked IC50 = 977.24 nM 6.01 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
Unchecked IC50 = 990.0 nM 6.0 Inhibition of MERS-CoV 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate... 39068863
SARS-CoV-2 EC50 = 3100.0 nM 5.51 Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as reducti... 39068863
Human coronavirus 229E EC50 = 4800.0 nM 5.32 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 7
39068863 10.1016/j.ejmech.2024.116707 Unchecked 5
39068863 10.1016/j.ejmech.2024.116707 SARS-CoV-2 2
39068863 10.1016/j.ejmech.2024.116707 ADMET 1
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