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Compound Detail

CHEMBL2312403

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

Basic Information

ChEMBL ID CHEMBL2312403
Phase Preclinical
Structure Type MOL
InChI Key YWTXUGAXXGHUOR-RITPCOANSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
-0.88
ALogP
5
HBA
4
HBD
141.2
PSA (Ų)
0.34
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 C9H16N2O6
MW 248.24
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.59

Activity Summary

Ki 6 meas. best 8.47
IC50 5 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 8.47 8.47 3.4 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 6.91 6.91 123.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 6.16 6.16 700.0 1
Glutamate receptor 3
CHEMBL3504
 Ki 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 4.94 4.5325 11481.5 4
Glutamate receptor 2
CHEMBL3503
 Ki 4.39 4.39 40800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 3.4 nM 8.47 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 123.0 nM 6.91 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 700.0 nM 6.16 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor 3 Ki = 900.0 nM 6.05 Binding affinity to rat GluA3-LBD (GluK3-S1S2) 23414088
Unchecked IC50 = 11481.54 nM 4.94 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 12000.0 nM 4.92 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Glutamate receptor 2 Ki = 40800.0 nM 4.39 Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor exp... 23414088
Unchecked IC50 = 72443.6 nM 4.14 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 74000.0 nM 4.13 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088

Literature References

PubMed DOI Target Context # Activities
23414088 10.1021/jm301433m Unchecked 6
23414088 10.1021/jm301433m Glutamate receptor 2 2
23414088 10.1021/jm301433m Glutamate receptor 3 1
23414088 10.1021/jm301433m Excitatory amino acid transporter 3 1
23414088 10.1021/jm301433m Excitatory amino acid transporter 2 1
23414088 10.1021/jm301433m Excitatory amino acid transporter 1 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 3 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 2 1
23414088 10.1021/jm301433m Glutamate receptor ionotropic, kainate 1 1
23414088 10.1021/jm301433m Glutamate NMDA receptor 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 7 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 4 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 3 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