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Compound Detail

CHEMBL332585

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CN1CCc2c(c(Br)c([N+](=O)[O-])c3nc(O)c(O)nc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332585
Phase Preclinical
Structure Type MOL
InChI Key NENSCQVKSIWVEO-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.1
MW (Da)
1.70
ALogP
7
HBA
2
HBD
112.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11BrN4O4
MW 355.15
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.50

Activity Summary

IC50 4 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 5.72 5.72 1900.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.24 5.24 5700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 1900.0 nM 5.72 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 1900.0 nM 5.72 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, kainate IC50 = 5700.0 nM 5.24 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 5700.0 nM 5.24 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904

Literature References

PubMed DOI Target Context # Activities
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, AMPA 2
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, kainate 2
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2

Data from ChEMBL 36 via Core Engine