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Compound Detail

CHEMBL2312686

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O=C(O)[C@@H]1CCCN[C@H](C(=O)O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312686
Phase Preclinical
Structure Type MOL
InChI Key RUDCXNDTVSNUGN-RITPCOANSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
-0.09
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H13NO4
MW 187.19
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.61

Activity Summary

Ki 5 meas. best 6.04
IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 6.04 6.04 906.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.6 5.6 2500.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.66 4.66 21800.0 1
Unchecked
CHEMBL612545
 IC50 4.61 4.605 24547.1 2
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.17 4.17 67000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 906.0 nM 6.04 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 2500.0 nM 5.6 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 21800.0 nM 4.66 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 24547.09 nM 4.61 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 25000.0 nM 4.6 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Glutamate NMDA receptor Ki = 67608.3 nM 4.17 Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 min... 23414088
Glutamate NMDA receptor Ki = 67000.0 nM 4.17 Displacement of [3H]CGP39653 from NMDA receptor in rat brain cortex after 60 min... 23414088

Literature References

PubMed DOI Target Context # Activities
23414088 10.1021/jm301433m Unchecked 3
23414088 10.1021/jm301433m Glutamate NMDA receptor 2
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

Data from ChEMBL 36 via Core Engine