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Compound Detail

CHEMBL308941

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O=C(O)[C@@H]1C[C@H]2C[C@@H](c3nnn[nH]3)CC[C@H]2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308941
Phase Preclinical
Structure Type MOL
InChI Key QXKNEWDFWPDNQH-MAUMQABQSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
0.15
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.69
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 C11H17N5O2
MW 251.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.15

Activity Summary

IC50 17 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.0 5.704 1000.0 5
Rattus norvegicus
CHEMBL376
 IC50 5.39 4.945 4100.0 4
Glutamate receptor ionotropic AMPA
CHEMBL2096670
 IC50 5.24 5.065 5700.0 2
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 4.89 4.7233 12800.0 3
Glutamate receptor ionotropic kainate
CHEMBL2109241
 IC50 4.68 4.59 21000.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.5 4.5 31800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 1000.0 nM 6.0 Binding affinity against NMDA receptor using [3H]-CGS- 19755 as a radioligand in... 8523401
Glutamate NMDA receptor IC50 = 1600.0 nM 5.8 Binding affinity against NMDA receptor using [3H]-CGS- 19755 as a radioligand in... 8523401
Glutamate NMDA receptor IC50 = 1600.0 nM 5.8 Binding affinity at N-methyl-D-aspartate glutamate receptor in rat cortical tiss... 8667365
Glutamate NMDA receptor IC50 = 1600.0 nM 5.8 Displacement of [3H]DCKA at N-methyl-D-aspartate glutamate receptor 1 9357535
Rattus norvegicus IC50 = 4100.0 nM 5.39 Inhibitory activity against compound induced depolarization of NMDA receptor in ... 8523401
Glutamate receptor ionotropic AMPA IC50 = 5700.0 nM 5.24 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA as a ... 8523401
Rattus norvegicus IC50 = 7500.0 nM 5.12 Inhibitory activity against compound induced depolarization of NMDA receptor in ... 8523401
Glutamate NMDA receptor IC50 = 7500.0 nM 5.12 Compound was tested for NMDA receptor antagonistic activity by measuring its abi... 8667365
Glutamate receptor ionotropic AMPA IC50 = 12800.0 nM 4.89 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA as a ... 8523401
Glutamate receptor ionotropic, AMPA IC50 = 12800.0 nM 4.89 Binding affinity in rat brain cortical membranes by the displacement of [3H]AMPA... 9357535
Glutamate receptor ionotropic, AMPA IC50 = 12800.0 nM 4.89 Binding affinity at Ionotropic glutamate receptor AMPA in rat cortical tissue by... 8667365
Rattus norvegicus IC50 = 13200.0 nM 4.88 Inhibitory activity against compound induced depolarization of AMPA receptor in ... 8523401
Glutamate receptor ionotropic kainate IC50 = 21000.0 nM 4.68 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8523401
Glutamate receptor ionotropic kainate IC50 = 31800.0 nM 4.5 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8523401
Glutamate receptor ionotropic, kainate IC50 = 31800.0 nM 4.5 Binding affinity at Ionotropic glutamate receptor kainate in rat cortical tissue... 8667365
Rattus norvegicus IC50 = 40900.0 nM 4.39 Inhibitory activity against compound induced depolarization of AMPA receptor in ... 8523401
Glutamate receptor ionotropic, AMPA IC50 = 40900.0 nM 4.39 AMPA receptor antagonistic activity as inhibition of depolarizations induced by ... 8667365

Literature References

PubMed DOI Target Context # Activities
8523401 10.1021/jm00025a005 Rattus norvegicus 9
8667366 10.1021/jm950913h Mus musculus 4
8523401 10.1021/jm00025a005 Glutamate NMDA receptor 3
8523401 10.1021/jm00025a005 Glutamate receptor ionotropic AMPA 3
8523401 10.1021/jm00025a005 Glutamate receptor ionotropic kainate 3
8667365 10.1021/jm950912p Glutamate NMDA receptor 2
8667365 10.1021/jm950912p Glutamate receptor ionotropic, AMPA 2
8667365 10.1021/jm950912p Glutamate receptor ionotropic, kainate 2
9357535 10.1021/jm970396y Glutamate NMDA receptor 1
9357535 10.1021/jm970396y Glutamate receptor ionotropic, AMPA 1
9357535 10.1021/jm970396y Mus musculus 1

Data from ChEMBL 36 via Core Engine