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Compound Detail

CHEMBL260122

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

Basic Information

ChEMBL ID CHEMBL260122
Phase Preclinical
Structure Type MOL
InChI Key NTHMUJMQOXQYBR-FONMRSAGSA-N
4
Targets
12
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 4 meas. best 4.09
IC50 4 meas. best 4.45
Ki 4 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.45 4.445 35481.3 4
Metabotropic glutamate receptor 1
CHEMBL4477
 EC50 4.09 4.09 82000.0 1
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 4.08 4.08 83176.4 2
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.03 4.025 93325.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35481.34 nM 4.45 Displacement of [3H]KA from kainate receptor in rat cortical membrane 18338843
Unchecked IC50 = 35481.34 nM 4.45 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Unchecked IC50 = 36000.0 nM 4.44 Displacement of [3H]KA from kainate receptor in rat cortical membrane 18338843
Unchecked IC50 = 36000.0 nM 4.44 Displacement of [3H]KA from kainate receptor in rat cortical synaptic membranes 24531228
Metabotropic glutamate receptor 1 EC50 = 82000.0 nM 4.09 Activity at rat cloned mGluR1a expressed in CHO cells assessed as effect on cAMP... 18338843
Metabotropic glutamate receptor 2 EC50 = 84000.0 nM 4.08 Activity at rat cloned mGluR2 expressed in CHO cells assessed as effect on cAMP ... 18338843
Metabotropic glutamate receptor 2 EC50 = 83176.38 nM 4.08 Activity at rat cloned mGluR2 expressed in CHO cells assessed as effect on cAMP ... 18338843
Glutamate NMDA receptor Ki = 93325.43 nM 4.03 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Glutamate NMDA receptor Ki = 93325.43 nM 4.03 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228
Glutamate NMDA receptor Ki = 95000.0 nM 4.02 Displacement of [3H]CGP-39653 from NMDA receptor in rat cortical membrane 18338843
Glutamate NMDA receptor Ki = 95000.0 nM 4.02 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptic membran... 24531228

Literature References

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