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Compound Detail

CHEMBL5085162

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C=CC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085162
Phase Preclinical
Structure Type MOL
InChI Key GBXSJUUNMIJYJU-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.03
ALogP
4
HBA
0
HBD
37.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO2S2
MW 315.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.99

Activity Summary

IC50 5 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 4900.0 nM 5.31 Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incuba... 34027661

Literature References

PubMed DOI Target Context # Activities
34027661 10.1021/acs.jmedchem.0c02254 Fibroblast growth factor receptor 1 1
34027661 10.1021/acs.jmedchem.0c02254 Tyrosine-protein kinase ABL1 1
34027661 10.1021/acs.jmedchem.0c02254 Proto-oncogene tyrosine-protein kinase Src 1
34027661 10.1021/acs.jmedchem.0c02254 Receptor tyrosine-protein kinase erbB-4 1
34027661 10.1021/acs.jmedchem.0c02254 Proto-oncogene tyrosine-protein kinase receptor Ret 1
34027661 10.1021/acs.jmedchem.0c02254 Epidermal growth factor receptor 1
34027661 10.1021/acs.jmedchem.0c02254 Ephrin type-A receptor 2 1
34027661 10.1021/acs.jmedchem.0c02254 Mast/stem cell growth factor receptor Kit 1
34027661 10.1021/acs.jmedchem.0c02254 Platelet-derived growth factor receptor beta 1
34027661 10.1021/acs.jmedchem.0c02254 Platelet-derived growth factor receptor alpha 1
34027661 10.1021/acs.jmedchem.0c02254 Glycogen synthase kinase-3 beta 1
34027661 10.1021/acs.jmedchem.0c02254 Vascular endothelial growth factor receptor 2 1
34027661 10.1021/acs.jmedchem.0c02254 Vascular endothelial growth factor receptor 1 1
34027661 10.1021/acs.jmedchem.0c02254 Unchecked 1
34027661 10.1021/acs.jmedchem.0c02254 Casein kinase 2 1
34027661 10.1021/acs.jmedchem.0c02254 Raji 1
34027661 10.1021/acs.jmedchem.0c02254 HL-60 1
34027661 10.1021/acs.jmedchem.0c02254 MOLT-4 1
34027661 10.1021/acs.jmedchem.0c02254 NB-4 1

Data from ChEMBL 36 via Core Engine