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Compound Detail

CHEMBL482081

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

Basic Information

ChEMBL ID CHEMBL482081
Phase Preclinical
Structure Type MOL
InChI Key YSWVADAJIFHTLV-UHNVWZDZSA-N
2
Targets
15
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

219.2
MW (Da)
-0.65
ALogP
4
HBA
4
HBD
137.9
PSA (Ų)
0.45
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 C8H13NO6
MW 219.19
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.06

Activity Summary

IC50 6 meas.
EC50 5 meas. best 5.79
Ki 4 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 5.79 5.3467 1630.0 3
Glutamate NMDA receptor
CHEMBL1907608
 Ki 4.28 4.28 52000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 1630.0 nM 5.79 Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gam... 26814576
Metabotropic glutamate receptor 2 EC50 = 1659.59 nM 5.78 Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gam... 26814576
Metabotropic glutamate receptor 2 EC50 = 34180.0 nM 4.47 Agonist activity at rat mGlu2 receptor expressed in HEK293 cells assessed as IP1... 26814576
Glutamate NMDA receptor Ki = 52000.0 nM 4.28 Displacement of [3H]CGP 39653 from NMDA receptor in rat synaptosomes 18578478
Glutamate NMDA receptor Ki = 52480.75 nM 4.28 Displacement of [3H]CGP 39653 from NMDA receptor in rat synaptosomes 18578478
Glutamate NMDA receptor Ki = 52000.0 nM 4.28 Displacement of [3H]CGP from rat synaptosome NMDA receptor after 60 mins by micr... 26814576
Glutamate NMDA receptor Ki = 52480.75 nM 4.28 Displacement of [3H]CGP from rat synaptosome NMDA receptor after 60 mins by micr... 26814576

Literature References

PubMed DOI Target Context # Activities
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 2 5
18578477 10.1021/jm800091e Excitatory amino acid transporter 1 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 2 4
18578477 10.1021/jm800091e Excitatory amino acid transporter 3 4
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 3 4
26814576 10.1021/acs.jmedchem.5b01333 Unchecked 3
26814576 10.1021/acs.jmedchem.5b01333 Excitatory amino acid transporter 3 2
18578478 10.1021/jm800092x Unchecked 2
26814576 10.1021/acs.jmedchem.5b01333 Excitatory amino acid transporter 2 2
26814576 10.1021/acs.jmedchem.5b01333 Excitatory amino acid transporter 1 2
26814576 10.1021/acs.jmedchem.5b01333 Glutamate NMDA receptor 2
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 5 2
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 1 2
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 4 2
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 7 2
18578478 10.1021/jm800092x Glutamate NMDA receptor 2
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 6 1
26814576 10.1021/acs.jmedchem.5b01333 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine