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Compound Detail

CHEMBL2312400

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N[C@@H](C[C@@H](CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312400
Phase Preclinical
Structure Type MOL
InChI Key SQAQCKBLWJVQAX-ZJUUUORDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
0.28
ALogP
4
HBA
3
HBD
120.9
PSA (Ų)
0.62
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 C13H22N2O5
MW 286.33
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.08

Activity Summary

IC50 4 meas. best 4.3
Ki 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 6.23 6.23 583.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 5.24 5.24 5780.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.51 4.51 30900.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.27 50000.0 4
Glutamate receptor 2
CHEMBL3503
 Ki 4.15 4.15 71100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 583.0 nM 6.23 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 5780.0 nM 5.24 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 30900.0 nM 4.51 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 50118.72 nM 4.3 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 50000.0 nM 4.3 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 54954.09 nM 4.26 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 60000.0 nM 4.22 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Glutamate receptor 2 Ki = 71100.0 nM 4.15 Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor exp... 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