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Compound Detail

CHEMBL407113

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NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407113
Phase Preclinical
Structure Type MOL
InChI Key AXXSVTAXFAAJTE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.23
ALogP
4
HBA
3
HBD
117.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O3S
MW 356.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.71

Activity Summary

IC50 4 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.32 6.32 481.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 6.32 6.32 481.0 1
Unchecked
CHEMBL612545
 IC50 6.32 6.32 478.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha IC50 = 481.0 nM 6.32 Inhibitory concentration against glycogen synthase kinase-3 alpha 12941333
Glycogen synthase kinase-3 beta IC50 = 481.0 nM 6.32 Inhibition of recombinant GSK3-beta 18324764
Unchecked IC50 = 481.0 nM 6.32 Inhibition of GSK3 17707953
Unchecked IC50 = 478.63 nM 6.32 Inhibition of GSK3 17707953

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase MRCK alpha 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase MRCK beta 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL1961873 RAC-beta serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 RAC-alpha serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Protein kinase C eta type 2

Data from ChEMBL 36 via Core Engine