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Compound Detail

CHEMBL4455512

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N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455512
Phase Preclinical
Structure Type MOL
InChI Key ZTDVAFBPHUYMFS-KPKJPENVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.99
ALogP
6
HBA
2
HBD
109.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9N3O4S
MW 315.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 7.31 7.31 49.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 alpha IC50 = 49.0 nM 7.31 Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS... 30925338
Glycogen synthase kinase-3 beta IC50 = 110.0 nM 6.96 Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using ph... 30925338

Literature References

PubMed DOI Target Context # Activities
30925338 10.1016/j.ejmech.2019.03.039 Unchecked 19
30925338 10.1016/j.ejmech.2019.03.039 Hepatocyte growth factor receptor 7
30925338 10.1016/j.ejmech.2019.03.039 Tyrosine-protein kinase ABL1 6
30925338 10.1016/j.ejmech.2019.03.039 Epidermal growth factor receptor 5
30925338 10.1016/j.ejmech.2019.03.039 Mast/stem cell growth factor receptor Kit 5
30925338 10.1016/j.ejmech.2019.03.039 Glycogen synthase kinase-3 beta 3
30925338 10.1016/j.ejmech.2019.03.039 Angiopoietin-1 receptor 3
30925338 10.1016/j.ejmech.2019.03.039 Proto-oncogene tyrosine-protein kinase receptor Ret 3
30925338 10.1016/j.ejmech.2019.03.039 Proto-oncogene tyrosine-protein kinase Src 3
30925338 10.1016/j.ejmech.2019.03.039 PI3-kinase p110-alpha/p85-alpha 3
30925338 10.1016/j.ejmech.2019.03.039 Serine/threonine-protein kinase Chk2 3
30925338 10.1016/j.ejmech.2019.03.039 Platelet-derived growth factor receptor alpha 3
30925338 10.1016/j.ejmech.2019.03.039 Glycogen synthase kinase-3 alpha 3
30925338 10.1016/j.ejmech.2019.03.039 Macrophage colony-stimulating factor 1 receptor 2
30925338 10.1016/j.ejmech.2019.03.039 Insulin-like growth factor 1 receptor 2
30925338 10.1016/j.ejmech.2019.03.039 Receptor-type tyrosine-protein kinase FLT3 2
30925338 10.1016/j.ejmech.2019.03.039 Fibroblast growth factor receptor 2 2
30925338 10.1016/j.ejmech.2019.03.039 Casein kinase II subunit alpha 2
30925338 10.1016/j.ejmech.2019.03.039 Tyrosine-protein kinase HCK 2
30925338 10.1016/j.ejmech.2019.03.039 NB-4 2

Data from ChEMBL 36 via Core Engine