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Compound Detail

CHEMBL482080

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

Basic Information

ChEMBL ID CHEMBL482080
Phase Preclinical
Structure Type MOL
InChI Key IPTIKQIFOOZKAT-RITPCOANSA-N
5
Targets
19
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

233.2
MW (Da)
-0.56
ALogP
5
HBA
3
HBD
126.9
PSA (Ų)
0.50
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 C9H15NO6
MW 233.22
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.95

Activity Summary

Ki 11 meas. best 7.38
IC50 8 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 7.38 7.375 41.7 2
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 6.02 6.01 955.0 2
Excitatory amino acid transporter 3
CHEMBL2721
 Ki 5.52 5.52 3000.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 5.21 5.195 6165.9 2
Unchecked
CHEMBL612545
 IC50 5.1 4.805 7900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 41.69 nM 7.38 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 1 Ki = 42.8 nM 7.37 Displacement of [3H]SYM2081 from rat recombinant iGluR5 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 954.99 nM 6.02 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Glutamate receptor ionotropic, kainate 3 Ki = 1010.0 nM 6.0 Displacement of [3H]SYM2081 from rat recombinant iGluR7 18578478
Excitatory amino acid transporter 3 Ki = 3000.0 nM 5.52 Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells 18578477
Glutamate receptor ionotropic, kainate 2 Ki = 6165.95 nM 5.21 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Glutamate receptor ionotropic, kainate 2 Ki = 6670.0 nM 5.18 Displacement of [3H]SYM2081 from rat recombinant iGluR6 18578478
Unchecked IC50 = 7900.0 nM 5.1 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 7943.28 nM 5.1 Displacement of [3H]KA from KA receptor in rat synaptosomes 18578478
Unchecked IC50 = 31000.0 nM 4.51 Displacement of [3H]AMPA from AMPA receptor in rat synaptosomes 18578478
Unchecked IC50 = 30902.95 nM 4.51 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 3 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 2 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 1 4
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 1 2
18578478 10.1021/jm800092x Metabotropic glutamate receptor 2 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 3 2
18578478 10.1021/jm800092x Glutamate receptor ionotropic, kainate 2 2
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
18578478 10.1021/jm800092x Glutamate NMDA receptor 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 4 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 1 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 5 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine