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Compound Detail

CHEMBL1098104

2-AMINO-5-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)PENTANOIC ACID (STRUCTURAL MIX)
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NC(CCCc1nonc1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098104
Name 2-AMINO-5-(4-HYDROXY-1,2,5-OXADIAZOL-3-YL)PENTANOIC ACID (STRUCTURAL MIX)
Phase Preclinical
Structure Type MOL
InChI Key JYPYAECWCSLQCE-UHFFFAOYSA-N
5
Targets
20
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
-0.49
ALogP
6
HBA
3
HBD
122.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H11N3O4
MW 201.18
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.19

Activity Summary

Ki 10 meas. best 5.75
IC50 8 meas. best 4.55
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.75 5.3167 1778.3 6
Glutamate receptor 2
CHEMBL3503
 Ki 4.7 4.695 20000.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 IC50 4.55 4.55 28000.0 2
Unchecked
CHEMBL612545
 IC50 4.38 4.295 42000.0 4
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 4.18 4.175 66069.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 1800.0 nM 5.75 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 1778.28 nM 5.75 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 2900.0 nM 5.54 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 2884.03 nM 5.54 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate receptor 2 Ki = 20000.0 nM 4.7 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Glutamate receptor 2 Ki = 20417.38 nM 4.69 Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculov... 20408529
Glutamate NMDA receptor Ki = 22000.0 nM 4.66 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor Ki = 21877.62 nM 4.66 Displacement of [3H]CGP39653 from NMDA receptor in Sprague-Dawley rat brain memb... 20408529
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 28000.0 nM 4.55 Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed a... 20408529
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 28183.83 nM 4.55 Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed a... 20408529
Unchecked IC50 = 42000.0 nM 4.38 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 42657.95 nM 4.37 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 60255.96 nM 4.22 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Unchecked IC50 = 61000.0 nM 4.21 Displacement of [3H]AMPA from AMPA receptor in Sprague-Dawley rat brain membrane... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 66069.34 nM 4.18 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 20408529
Glutamate receptor ionotropic, kainate 1 Ki = 67000.0 nM 4.17 Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells bacu... 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 2 1
20408529 10.1021/jm1001452 Glutamate receptor ionotropic, kainate 3 1

Data from ChEMBL 36 via Core Engine