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Compound Detail

CHEMBL122082

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CCN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122082
Phase Preclinical
Structure Type MOL
InChI Key OXXLAGYYFRECTN-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.33
ALogP
7
HBA
2
HBD
112.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O4
MW 290.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

IC50 12 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.31 5.7333 490.0 3
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.27 5.4975 540.0 4
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 5.3 5.3 5000.0 2
Rattus norvegicus
CHEMBL376
 IC50 4.85 4.6767 14000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate IC50 = 490.0 nM 6.31 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 490.0 nM 6.31 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 540.0 nM 6.27 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 540.0 nM 6.27 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 5000.0 nM 5.3 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 5000.0 nM 5.3 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 14000.0 nM 4.85 Inhibition of Ionotropic glutamate receptor AMPA induced depolarization in rat c... 7562904
Rattus norvegicus IC50 = 14000.0 nM 4.85 Concentration of compound that inhibits by 50% depolarizations induced by 10 uM ... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 25000.0 nM 4.6 Antagonistic activity against Ionotropic glutamate receptor AMPA induced LDH rel... 7562904
Rattus norvegicus IC50 = 25000.0 nM 4.6 Concentration of compound that inhibits by 50% LDH released by 24 hr application... 7562904
Glutamate receptor ionotropic, kainate IC50 = 26000.0 nM 4.58 Antagonistic activity against Ionotropic glutamate receptor kainate induced LDH ... 7562904
Rattus norvegicus IC50 = 26000.0 nM 4.58 Concentration of compound that inhibits by 50% LDH released by 24 hr application... 7562904

Literature References

PubMed DOI Target Context # Activities
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, AMPA 4
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, kainate 3
7562904 10.1021/jm00019a003 Rattus norvegicus 3
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2

Data from ChEMBL 36 via Core Engine