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Compound Detail

CHEMBL5179454

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O=c1c2ccccc2sn1Cc1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179454
Phase Preclinical
Structure Type MOL
InChI Key SCOBQUKCPDSHPB-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.70
ALogP
4
HBA
0
HBD
35.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9NO2S
MW 231.28
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 6.96
Ki 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.11 7.11 78.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.96 6.7975 110.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab Ki = 78.0 nM 7.11 Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant 36169610
Replicase polyprotein 1ab Ki = 78.0 nM 7.11 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Replicase polyprotein 1ab IC50 = 110.0 nM 6.96 Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21-Gold (... 36169610
Replicase polyprotein 1ab IC50 = 110.0 nM 6.96 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Replicase polyprotein 1ab IC50 = 110.0 nM 6.96 Inhibition of N-terminal SARS-CoV-2 Main protease expressed in Escherichia coli ... 37244162
Replicase polyprotein 1ab IC50 = 490.0 nM 6.31 Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate pr... 34998903

Literature References

PubMed DOI Target Context # Activities
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 3
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 2
34998903 10.1016/j.bmcl.2022.128526 Replicase polyprotein 1ab 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine