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Compound Detail

CHEMBL468553

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O=C(Oc1cncc(Cl)c1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468553
Phase Preclinical
Structure Type MOL
InChI Key PAVJYVVZIJTAHT-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

239.7
MW (Da)
3.02
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6ClNO2S
MW 239.68
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -2.12

Activity Summary

IC50 11 meas. best 7.1
Ki 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 7.1 6.6083 80.0 6
Replicase polyprotein 1ab
CHEMBL4523582
 Ki 7.09 7.09 81.1 1
Unchecked
CHEMBL612545
 IC50 6.33 6.3075 470.0 4
Replicase polyprotein 1a
CHEMBL3927
 IC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 80.0 nM 7.1 Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escher... 37244162
Replicase polyprotein 1ab IC50 = 81.0 nM 7.09 Inhibition of N-terminal GST-tagged SARS-CoV-2 3CL protease expressed in Escheri... 36169610
Replicase polyprotein 1ab IC50 = 81.0 nM 7.09 Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... 34798775
Replicase polyprotein 1ab Ki = 81.12 nM 7.09 Inhibition of SARS CoV-2 MPro 39146284
Unchecked IC50 = 470.0 nM 6.33 Inhibition of hepatitis A virus 3C proteinase by microplate assay 18407505
Replicase polyprotein 1a IC50 = 500.0 nM 6.3 Inhibition of SARS coronavirus 3CL proteinase 18407505
Unchecked IC50 = 500.0 nM 6.3 Inhibition of SARS-CoV N-terminal His-tagged 3C-like protease expressed in Esche... 33007557
Unchecked IC50 = 500.0 nM 6.3 Inhibition of SARS CoV 3C-like protease expressed in Escherichia coli GJ1158 usi... 33618158
Unchecked IC50 = 500.0 nM 6.3 Inhibition of SARS CoV Main protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R pep... 34798775
Replicase polyprotein 1ab IC50 = 500.0 nM 6.3 Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as... 26878082
Replicase polyprotein 1ab IC50 = 500.0 nM 6.3 Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay 26878082
Replicase polyprotein 1ab IC50 = 1700.0 nM 5.77 Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Esch... 35863275

Literature References

PubMed DOI Target Context # Activities
18407505 10.1016/j.bmc.2008.03.059 Unchecked 10
35863275 10.1016/j.ejmech.2022.114585 Replicase polyprotein 1ab 2
35863275 10.1016/j.ejmech.2022.114585 Genome polyprotein 2
26878082 10.1021/acs.jmedchem.5b01461 Replicase polyprotein 1ab 2
18407505 10.1016/j.bmc.2008.03.059 Replicase polyprotein 1a 1
18407505 10.1016/j.bmc.2008.03.059 No relevant target 1
19464175 10.1016/j.bmcl.2009.04.114 Genome polyprotein 1
33007557 10.1016/j.bmc.2020.115745 Unchecked 1
33618158 10.1016/j.ejmech.2021.113294 Unchecked 1
35863275 10.1016/j.ejmech.2022.114585 HeLa 1
36169610 10.1021/acs.jmedchem.2c01005 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 Replicase polyprotein 1ab 1
34798775 10.1021/acs.jmedchem.1c00409 Unchecked 1
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1
39146284 10.1021/acs.jmedchem.4c00535 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine