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Compound Detail

CHEMBL500042

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

Basic Information

ChEMBL ID CHEMBL500042
Phase Preclinical
Structure Type MOL
InChI Key NIJAFEMYFNBSBE-RITPCOANSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
-0.98
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H16N2O5
MW 232.24
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.48

Activity Summary

Ki 8 meas. best 8.42
IC50 6 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 8.42 8.42 3.8 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 7.3 7.27 50.1 2
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 6.92 6.915 120.2 2
Unchecked
CHEMBL612545
 IC50 4.54 4.5225 28840.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 3.81 nM 8.42 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 1 Ki = 3.802 nM 8.42 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 50.12 nM 7.3 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 57.3 nM 7.24 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 120.23 nM 6.92 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 123.0 nM 6.91 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Unchecked IC50 = 29000.0 nM 4.54 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 28840.32 nM 4.54 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 30902.95 nM 4.51 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478
Unchecked IC50 = 32000.0 nM 4.5 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478

Literature References

PubMed DOI Target Context # Activities
18578478 10.1021/jm800092x Unchecked 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 1 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 2 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 3 4
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 3 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 2 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 1 2
18578478 10.1021/jm800092x Metabotropic glutamate receptor 2 2
18578478 10.1021/jm800092x Metabotropic glutamate receptor 4 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 2 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 5 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 1 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 4 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 3 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 5 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 1 1
18578478 10.1021/jm800092x Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine