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Compound Detail

CHEMBL479805

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

Basic Information

ChEMBL ID CHEMBL479805
Phase Preclinical
Structure Type MOL
InChI Key ZSSSYSCTVWUGPI-RQJHMYQMSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
-0.59
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H18N2O5
MW 246.26
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.26

Activity Summary

Ki 6 meas. best 6.2
IC50 4 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 6.2 6.195 631.0 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.49 5.475 3235.9 2
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.99 4.98 10232.9 2
Unchecked
CHEMBL612545
 IC50 4.39 4.26 40738.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 630.96 nM 6.2 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 1 Ki = 641.0 nM 6.19 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 3235.94 nM 5.49 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 3460.0 nM 5.46 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 10232.93 nM 4.99 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 10600.0 nM 4.97 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Unchecked IC50 = 41000.0 nM 4.39 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 40738.03 nM 4.39 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 74000.0 nM 4.13 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478
Unchecked IC50 = 74131.02 nM 4.13 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478

Literature References

PubMed DOI Target Context # Activities
18578478 10.1021/jm800092x Unchecked 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 Glutamate NMDA receptor 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 1 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 5 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 4 1
18578478 10.1021/jm800092x Metabotropic glutamate receptor 3 1

Data from ChEMBL 36 via Core Engine