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Compound Detail

CHEMBL2312682

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

Basic Information

ChEMBL ID CHEMBL2312682
Phase Preclinical
Structure Type MOL
InChI Key LBUMBNGDQWIQCM-RITPCOANSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
-0.21
ALogP
4
HBA
3
HBD
124.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O4
MW 200.19
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.42

Activity Summary

IC50 6 meas. best 7.14
Ki 3 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 7.76 7.76 17.2 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 7.46 7.46 34.5 1
Unchecked
CHEMBL612545
 IC50 7.14 6.165 72.4 4
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 6.25 6.25 560.0 1
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate 1 Ki = 17.2 nM 7.76 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 34.5 nM 7.46 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 72.44 nM 7.14 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 73.0 nM 7.14 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Glutamate receptor ionotropic, kainate 2 Ki = 560.0 nM 6.25 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 6456.54 nM 5.19 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Unchecked IC50 = 6500.0 nM 5.19 Displacement of [3H]AMPA from AMPA receptor in rat brain cortex after 30 mins by... 23414088
Excitatory amino acid transporter 2 IC50 = 24000.0 nM 4.62 Inhibition of human EAAT2 expressed in HEK293 cells by [3H]-D-Asp uptake assay 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 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