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Compound Detail

CHEMBL352222

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O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352222
Phase Preclinical
Structure Type MOL
InChI Key QOJSERWVVHZZPL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.2
MW (Da)
3.09
ALogP
6
HBA
3
HBD
121.6
PSA (Ų)
0.32
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 C16H9Cl2N3O5
MW 394.17
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.7 7.7 20.0 2
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 20.0 nM 7.7 Inhibition of recombinant GSK3-beta 18324764
Glycogen synthase kinase-3 beta IC50 = 20.0 nM 7.7 Inhibition of GSK3beta (unknown origin) 27689729
Glycogen synthase kinase-3 alpha IC50 = 20000.0 nM 4.7 Inhibitory concentration was determined against human glycogen synthase kinase-3... 11266159

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 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL1961873 cAMP-dependent protein kinase catalytic subunit alpha 2
- 10.6019/CHEMBL1961873 Protein kinase C alpha type 2
- 10.6019/CHEMBL1961873 Rhodopsin kinase GRK7 2
- 10.6019/CHEMBL1961873 G protein-coupled receptor kinase 6 2
- 10.6019/CHEMBL1961873 RAC-alpha serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase D3 2

Data from ChEMBL 36 via Core Engine