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Compound Detail

CHEMBL122313

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CCC(C)N1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122313
Phase Preclinical
Structure Type MOL
InChI Key FWZMAZYRTWFAAA-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.11
ALogP
7
HBA
2
HBD
112.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N4O4
MW 318.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.92

Activity Summary

IC50 10 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.55 5.93 280.0 4
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.07 6.07 850.0 2
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 6.03 6.03 930.0 2
Rattus norvegicus
CHEMBL376
 IC50 5.8 5.31 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 280.0 nM 6.55 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 280.0 nM 6.55 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, kainate IC50 = 850.0 nM 6.07 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 850.0 nM 6.07 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 930.0 nM 6.03 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 930.0 nM 6.03 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 1600.0 nM 5.8 Inhibition of Ionotropic glutamate receptor AMPA induced depolarization in rat c... 7562904
Rattus norvegicus IC50 = 1600.0 nM 5.8 Concentration of compound that inhibits by 50% depolarizations induced by 10 uM ... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 15000.0 nM 4.82 Antagonistic activity against Ionotropic glutamate receptor AMPA induced LDH rel... 7562904
Rattus norvegicus IC50 = 15000.0 nM 4.82 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 2
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2
7562904 10.1021/jm00019a003 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine