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Compound Detail

CHEMBL1094129

2-AMINO-3-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)PROPIONIC ACID (STRUCTURAL MIX)
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NC(Cc1nonc1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094129
Name 2-AMINO-3-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)PROPIONIC ACID (STRUCTURAL MIX)
Phase Preclinical
Structure Type MOL
InChI Key LSAPTLMISILBOS-UHFFFAOYSA-N
6
Targets
27
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

173.1
MW (Da)
-1.27
ALogP
6
HBA
3
HBD
122.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H7N3O4
MW 173.13
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.17

Activity Summary

Ki 12 meas. best 7.37
IC50 9 meas. best 6.96
EC50 6 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL3503
 Ki 7.37 6.985 42.7 4
Unchecked
CHEMBL612545
 IC50 6.96 5.7433 110.0 9
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 5.09 4.6 8100.0 4
Glutamate receptor 2
CHEMBL4016
 EC50 5.03 4.7 9332.5 4
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.9 4.8475 12589.2 4
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 EC50 4.33 4.33 46773.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 Ki = 42.66 nM 7.37 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Glutamate receptor 2 Ki = 43.0 nM 7.37 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Unchecked IC50 = 110.0 nM 6.96 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 112.2 nM 6.95 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 170.0 nM 6.77 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 173.78 nM 6.76 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Glutamate receptor 2 Ki = 251.19 nM 6.6 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Glutamate receptor 2 Ki = 250.0 nM 6.6 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Unchecked IC50 = 760.0 nM 6.12 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 8128.31 nM 5.09 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 8100.0 nM 5.09 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 20408529
Glutamate receptor 2 EC50 = 9400.0 nM 5.03 Activity at recombinant iGluR2 receptor expressed in Xenopus laevis oocytes usin... 20408529
Glutamate receptor 2 EC50 = 9332.54 nM 5.03 Activity at recombinant iGluR2 receptor expressed in Xenopus laevis oocytes usin... 20408529
Glutamate NMDA receptor Ki = 12589.25 nM 4.9 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 13000.0 nM 4.89 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 16000.0 nM 4.8 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 15848.93 nM 4.8 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Unchecked IC50 = 17378.01 nM 4.76 Displacement of [3H]KA from KA receptor in Sprague-Dawley rat brain membranes 20408529
Unchecked IC50 = 18000.0 nM 4.75 Displacement of [3H]KA from KA receptor in Sprague-Dawley rat brain membranes 20408529
Glutamate receptor 2 EC50 = 43000.0 nM 4.37 Activity at recombinant iGluR2 receptor expressed in Xenopus laevis oocytes usin... 20408529

Literature References

PubMed DOI Target Context # Activities
20408529 10.1021/jm1001452 Unchecked 11
20408529 10.1021/jm1001452 Glutamate receptor 2 10
20408529 10.1021/jm1001452 Glutamate NMDA receptor 5
20408529 10.1021/jm1001452 Glutamate NMDA receptor; Grin1/Grin2a 5
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 1 4
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 2 2
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 3 2

Data from ChEMBL 36 via Core Engine