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Compound Detail

CHEMBL2312397

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N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312397
Phase Preclinical
Structure Type MOL
InChI Key XNKGBYZPORNNFG-KOLCDFICSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
0.91
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.56
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 C14H18N2O5
MW 294.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.10

Activity Summary

IC50 4 meas. best 4.25
Ki 4 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 6.84 6.84 144.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.33 5.33 4660.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.46 4.46 34600.0 1
Glutamate receptor 2
CHEMBL3503
 Ki 4.25 4.25 56200.0 1
Unchecked
CHEMBL612545
 IC50 4.25 4.175 56234.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 144.0 nM 6.84 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 4660.0 nM 5.33 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 34600.0 nM 4.46 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 56234.13 nM 4.25 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Glutamate receptor 2 Ki = 56200.0 nM 4.25 Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor exp... 23414088
Unchecked IC50 = 59000.0 nM 4.23 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 77624.71 nM 4.11 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 78000.0 nM 4.11 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088

Literature References

PubMed DOI Target Context # Activities
23414088 10.1021/jm301433m Unchecked 4
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 receptor 2 1
23414088 10.1021/jm301433m Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine