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Compound Detail

CHEMBL1098101

2-AMINO-4-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)BUTANOIC ACID (STRUCTURAL MIX)
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NC(CCc1nonc1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098101
Name 2-AMINO-4-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)BUTANOIC ACID (STRUCTURAL MIX)
Phase Preclinical
Structure Type MOL
InChI Key NIIZJWKMASWSHZ-UHFFFAOYSA-N
6
Targets
22
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
-0.88
ALogP
6
HBA
3
HBD
122.5
PSA (Ų)
0.56
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 C6H9N3O4
MW 187.16
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.18

Activity Summary

Ki 12 meas. best 5.47
IC50 8 meas. best 4.38
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.47 4.9717 3388.4 6
Glutamate receptor 2
CHEMBL3503
 Ki 4.4 4.395 40000.0 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 4.39 4.385 41000.0 2
Unchecked
CHEMBL612545
 IC50 4.38 4.245 42000.0 4
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 IC50 4.31 4.31 48977.9 2
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 4.28 4.275 53000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 3400.0 nM 5.47 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 3388.44 nM 5.47 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 4900.0 nM 5.31 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 4897.79 nM 5.31 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate receptor 2 Ki = 40000.0 nM 4.4 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Glutamate receptor ionotropic, kainate 3 Ki = 41000.0 nM 4.39 Displacement of [3H]SYM2081 from rat iGluR7 receptor expressed in Sf9 cells bacu... 20408529
Glutamate receptor 2 Ki = 40738.03 nM 4.39 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Unchecked IC50 = 42000.0 nM 4.38 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Glutamate receptor ionotropic, kainate 3 Ki = 41686.94 nM 4.38 Displacement of [3H]SYM2081 from rat iGluR7 receptor expressed in Sf9 cells bacu... 20408529
Unchecked IC50 = 42657.95 nM 4.37 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 48977.88 nM 4.31 Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed a... 20408529
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 49000.0 nM 4.31 Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed a... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 53000.0 nM 4.28 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 53703.18 nM 4.27 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 20408529
Glutamate NMDA receptor Ki = 73000.0 nM 4.14 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 74131.02 nM 4.13 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Unchecked IC50 = 75857.76 nM 4.12 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 77000.0 nM 4.11 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529

Literature References

PubMed DOI Target Context # Activities
20408529 10.1021/jm1001452 Unchecked 8
20408529 10.1021/jm1001452 Glutamate receptor 2 7
20408529 10.1021/jm1001452 Glutamate NMDA receptor; Grin1/Grin2a 7
20408529 10.1021/jm1001452 Glutamate NMDA receptor 6
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 1 2
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 3 2
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 2 1

Data from ChEMBL 36 via Core Engine