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Compound Detail

CHEMBL479804

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

Basic Information

ChEMBL ID CHEMBL479804
Phase Preclinical
Structure Type MOL
InChI Key BFKOJIBMYJQCOV-UHNVWZDZSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

218.2
MW (Da)
-1.25
ALogP
4
HBA
4
HBD
143.7
PSA (Ų)
0.42
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 C8H14N2O5
MW 218.21
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.78

Activity Summary

IC50 9 meas. best 4.8
Ki 8 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 8.18 8.155 6.6 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.59 5.57 2570.4 2
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 5.02 5.015 9549.9 2
Unchecked
CHEMBL612545
 IC50 4.8 4.7 15848.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 6.607 nM 8.18 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 1 Ki = 7.45 nM 8.13 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 2570.4 nM 5.59 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 2820.0 nM 5.55 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 9549.93 nM 5.02 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 9660.0 nM 5.01 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Unchecked IC50 = 16000.0 nM 4.8 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 15848.93 nM 4.8 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 25000.0 nM 4.6 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478
Unchecked IC50 = 25118.86 nM 4.6 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