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Compound Detail

CHEMBL331547

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CC(C)CCN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331547
Phase Preclinical
Structure Type MOL
InChI Key HOMWLSDYGRRTHB-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.35
ALogP
7
HBA
2
HBD
112.6
PSA (Ų)
0.65
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 C16H20N4O4
MW 332.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.96 6.4067 110.0 3
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 6.07 6.07 860.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.93 5.6733 1180.0 3
Rattus norvegicus
CHEMBL376
 IC50 5.3 5.23 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 110.0 nM 6.96 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 110.0 nM 6.96 Binding affinity was determined against ionotropic glutamate receptor AMPA in ra... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 860.0 nM 6.07 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, NMDA 1 IC50 = 860.0 nM 6.07 Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic mem... 7562904
Glutamate receptor ionotropic, kainate IC50 = 1180.0 nM 5.93 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, kainate IC50 = 1180.0 nM 5.93 Binding affinity for the ionotropic glutamate receptor kainate in rat brain syna... 7562904
Glutamate receptor ionotropic, AMPA IC50 = 5000.0 nM 5.3 Antagonistic activity against Ionotropic glutamate receptor AMPA induced LDH rel... 7562904
Rattus norvegicus IC50 = 5000.0 nM 5.3 Concentration of compound that inhibits by 50% LDH released by 24 hr application... 7562904
Glutamate receptor ionotropic, kainate IC50 = 7000.0 nM 5.16 Antagonistic activity against Ionotropic glutamate receptor kainate induced LDH ... 7562904
Rattus norvegicus IC50 = 7000.0 nM 5.16 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 3
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, kainate 3
7562904 10.1021/jm00019a003 Glutamate receptor ionotropic, NMDA 1 2
7562904 10.1021/jm00019a003 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine