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Compound Detail

CHEMBL71755

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O=C(O)[C@@H]1C[C@H]2C[C@H](CCc3nnn[nH]3)CC[C@H]2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71755
Phase Preclinical
Structure Type MOL
InChI Key ZXFRFPSZAKNPQQ-MMWGEVLESA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
0.61
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.75
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 C13H21N5O2
MW 279.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.22

Activity Summary

IC50 12 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 4.66 4.4 21900.0 4
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 4.54 4.3 28900.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.22 4.1375 60600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 21900.0 nM 4.66 Antagonism at AMPA receptor by inhibition of depolarizations induced by 40 uM AM... 8667366
Glutamate receptor ionotropic, kainate IC50 = 28900.0 nM 4.54 Antagonism at Ionotropic glutamate receptor kainate by inhibition of depolarizat... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 31500.0 nM 4.5 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 8667366
Glutamate NMDA receptor IC50 = 60600.0 nM 4.22 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate receptor ionotropic, AMPA IC50 = 59600.0 nM 4.22 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA 19755... 8667366
Glutamate NMDA receptor IC50 = 60600.0 nM 4.22 Binding affinity at N-methyl-D-aspartate glutamate receptor in rat cortical tiss... 8667365
Glutamate receptor ionotropic, AMPA IC50 = 59600.0 nM 4.22 Binding affinity at Ionotropic glutamate receptor AMPA in rat cortical tissue by... 8667365
Glutamate NMDA receptor IC50 = 76900.0 nM 4.11 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366
Glutamate receptor ionotropic, kainate IC50 = 87000.0 nM 4.06 Binding affinity against Ionotropic glutamate receptor kainate using [3H]-Kainic... 8667366
Glutamate NMDA receptor IC50 = 99200.0 nM 4.0 Affinity of [3H]-CGS- 19755 radioligand to rat N-methyl-D-aspartate (NMDA) recep... 8667366

Literature References

PubMed DOI Target Context # Activities
8667366 10.1021/jm950913h Glutamate NMDA receptor 6
8667366 10.1021/jm950913h Glutamate receptor ionotropic, AMPA 6
8667366 10.1021/jm950913h Glutamate receptor ionotropic, kainate 6
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

Data from ChEMBL 36 via Core Engine