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Compound Detail

CHEMBL260327

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

Basic Information

ChEMBL ID CHEMBL260327
Phase Preclinical
Structure Type MOL
InChI Key NTHMUJMQOXQYBR-VVJJHMBFSA-N
2
Targets
8
Activities
2
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

IC50 4 meas. best 4.96
Ki 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 6.19 5.1525 645.6 4
Unchecked
CHEMBL612545
 IC50 4.96 4.9375 11000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 645.65 nM 6.19 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Glutamate NMDA receptor Ki = 670.0 nM 6.17 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Unchecked IC50 = 11000.0 nM 4.96 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 11220.18 nM 4.95 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 12022.64 nM 4.92 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 12000.0 nM 4.92 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptic membranes 24531228
Glutamate NMDA receptor Ki = 74131.02 nM 4.13 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228
Glutamate NMDA receptor Ki = 75000.0 nM 4.12 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228

Literature References

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