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Compound Detail

CHEMBL2312685

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

Basic Information

ChEMBL ID CHEMBL2312685
Phase Preclinical
Structure Type MOL
InChI Key APZMCUMLPRUVCO-RITPCOANSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
-0.77
ALogP
4
HBA
4
HBD
126.6
PSA (Ų)
0.43
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 C8H16N2O4
MW 204.23
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.18

Activity Summary

Ki 3 meas. best 5.26
EC50 2 meas. best 5.31
IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 5.31 4.81 4897.8 2
Glutamate receptor ionotropic, kainate 1
CHEMBL2919
 Ki 5.26 5.26 5530.0 1
Glutamate receptor ionotropic, kainate 3
CHEMBL3744
 Ki 4.99 4.99 10200.0 1
Glutamate receptor ionotropic, kainate 2
CHEMBL3607
 Ki 4.08 4.08 83100.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.05 89000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 4897.79 nM 5.31 Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gam... 26814576
Glutamate receptor ionotropic, kainate 1 Ki = 5530.0 nM 5.26 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Glutamate receptor ionotropic, kainate 3 Ki = 10200.0 nM 4.99 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Metabotropic glutamate receptor 2 EC50 = 49000.0 nM 4.31 Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gam... 26814576
Glutamate receptor ionotropic, kainate 2 Ki = 83100.0 nM 4.08 Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant ... 23414088
Unchecked IC50 = 89125.09 nM 4.05 Displacement of [3H]KA from kainate receptor in rat brain cortex after 60 mins b... 23414088
Unchecked IC50 = 89000.0 nM 4.05 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 3
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 2 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
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

Data from ChEMBL 36 via Core Engine