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Compound Detail

CHEMBL284861

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Cn1sc(=O)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284861
Phase Preclinical
Structure Type MOL
InChI Key JDSJDASOXWCHPN-UHFFFAOYSA-N
7
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
0.66
ALogP
5
HBA
0
HBD
44.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10N2O2S
MW 222.27
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.29

Activity Summary

IC50 22 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.85 6.225 140.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.17 6.17 670.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.16 5.7983 690.0 12
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.7 5.43 2000.0 2
Unchecked
CHEMBL612545
 IC50 5.7 5.3733 2000.0 3
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.0 5.0 10000.0 1
A2780
CHEMBL614004
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 140.0 nM 6.85 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
SARS-CoV-2 IC50 = 670.0 nM 6.17 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
Glycogen synthase kinase-3 beta IC50 = 690.0 nM 6.16 Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated f... 30078314
Glycogen synthase kinase-3 beta IC50 = 1400.0 nM 5.85 Inhibition of GSK3beta by kinase-glo assay method 23099099
Glycogen synthase kinase-3 beta IC50 = 1400.0 nM 5.85 Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate a... 23047001
Glycogen synthase kinase-3 beta IC50 = 1400.0 nM 5.85 Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant exp... 28460311
Glycogen synthase kinase-3 beta IC50 = 1400.0 nM 5.85 Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incuba... 34027661
Glycogen synthase kinase-3 beta IC50 = 1500.0 nM 5.82 Inhibition of human recombinant GSK3beta expressed in Escherichia coli using GS-... 27131621
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Non-competitive inhibition of human GSK-3beta in presence of ATP 26486317
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Inhibition of GSK3beta (unknown origin) using GS-1 as substrate incubated for 20... 37573828
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Inhibition of GSK-3beta (unknown origin) using GS-1 as substrate incubated for 2... 35390715
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Inhibition of GSK3beta (unknown origin) 33097303
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of recombinant rabbit N-terminal His-tagged GSK3beta expressed in Esc... 27689729
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Inhibition of GSK3-beta 15559249
Glycogen synthase kinase-3 IC50 = 2000.0 nM 5.7 Inhibition of rabbit GSK3 16279768
Glycogen synthase kinase-3 beta IC50 = 2000.0 nM 5.7 Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta 11881998
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... 32511912
Replicase polyprotein 1ab IC50 = 2500.0 nM 5.6 Inhibition of SARS-COV2 main protease using Mca-AVLQ-SGFR-K as substrate by Fluo... 33486200
Glycogen synthase kinase-3 IC50 = 7000.0 nM 5.16 Inhibition of GSK3alpha/beta 15559249
Cyclin-dependent kinase 1/cyclin B IC50 = 10000.0 nM 5.0 Inhibition of CDK1/cyclinB 15559249

Literature References

PubMed DOI Target Context # Activities
19711989 10.1021/np900163f Glycogen synthase kinase-3 beta 8
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
34649182 10.1016/j.ejmech.2021.113889 SH-SY5Y 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
27131621 10.1016/j.ejmech.2016.03.035 Aspergillus nidulans 3
11881998 10.1021/jm011020u Glycogen synthase kinase-3 beta 3
27131621 10.1016/j.ejmech.2016.03.035 Aspergillus fumigatus 3
35390715 10.1016/j.ejmech.2022.114301 Unchecked 3
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
11881998 10.1021/jm011020u Cyclin-dependent kinase 1/cyclin B 2

Data from ChEMBL 36 via Core Engine