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Compound Detail

CHEMBL260328

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N[C@H](C(=O)O)[C@@H]1CC(O)=NO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260328
Phase Preclinical
Structure Type MOL
InChI Key NTHMUJMQOXQYBR-OKKQSCSOSA-N
4
Targets
26
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

160.1
MW (Da)
-0.94
ALogP
4
HBA
3
HBD
105.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H8N2O4
MW 160.13
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.72

Activity Summary

EC50 14 meas. best 4.53
IC50 8 meas. best 6.55
Ki 4 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 6.2825 281.8 8
Glutamate receptor 4
CHEMBL3505
 EC50 4.53 4.525 29512.1 2
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.4 4.395 39810.7 4
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 EC50 4.09 4.09 81283.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 281.84 nM 6.55 Displacement of [3H]KA from kainate receptor in rat cortical membrane 18338843
Unchecked IC50 = 281.84 nM 6.55 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 290.0 nM 6.54 Displacement of [3H]KA from kainate receptor in rat cortical membrane 18338843
Unchecked IC50 = 290.0 nM 6.54 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 950.0 nM 6.02 Displacement of [3H]AMPA from AMPA receptor in rat cortical membrane 18338843
Unchecked IC50 = 954.99 nM 6.02 Displacement of [3H]AMPA from AMPA receptor in rat cortical membrane 18338843
Unchecked IC50 = 954.99 nM 6.02 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 950.0 nM 6.02 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptic membranes 24531228
Glutamate receptor 4 EC50 = 29512.09 nM 4.53 Activity at rat cloned iGluR4 expressed in human HEK293 cells by calcium imaging... 18338843
Glutamate receptor 4 EC50 = 30000.0 nM 4.52 Activity at rat cloned iGluR4 expressed in human HEK293 cells by calcium imaging... 18338843
Glutamate NMDA receptor Ki = 39810.72 nM 4.4 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Glutamate NMDA receptor Ki = 39810.72 nM 4.4 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228
Glutamate NMDA receptor Ki = 41000.0 nM 4.39 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Glutamate NMDA receptor Ki = 41000.0 nM 4.39 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228
Glutamate receptor ionotropic, kainate 2 EC50 = 82000.0 nM 4.09 Activity at rat cloned iGluR6 expressed in human HEK293 cells by calcium imaging... 18338843
Glutamate receptor ionotropic, kainate 2 EC50 = 81283.05 nM 4.09 Activity at rat cloned iGluR6 expressed in human HEK293 cells by calcium imaging... 18338843

Literature References

PubMed DOI Target Context # Activities
18338843 10.1021/jm701394a Unchecked 4
24531228 10.1016/j.ejmech.2014.01.029 Unchecked 4
18338843 10.1021/jm701394a Glutamate receptor 1 3
18338843 10.1021/jm701394a Glutamate receptor 2 3
18338843 10.1021/jm701394a Glutamate receptor 3 3
18338843 10.1021/jm701394a Glutamate receptor 4 3
18338843 10.1021/jm701394a Glutamate receptor ionotropic, kainate 1 3
18338843 10.1021/jm701394a Glutamate receptor ionotropic, kainate 2 3
18338843 10.1021/jm701394a Glutamate NMDA receptor 2
18338843 10.1021/jm701394a Metabotropic glutamate receptor 1 2
24531228 10.1016/j.ejmech.2014.01.029 Glutamate NMDA receptor 2
18338843 10.1021/jm701394a Metabotropic glutamate receptor 2 1
18338843 10.1021/jm701394a Metabotropic glutamate receptor 4 1
24531228 10.1016/j.ejmech.2014.01.029 Excitatory amino acid transporter 3 1
24531228 10.1016/j.ejmech.2014.01.029 Excitatory amino acid transporter 2 1
24531228 10.1016/j.ejmech.2014.01.029 Excitatory amino acid transporter 1 1

Data from ChEMBL 36 via Core Engine