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Compound Detail

CHEMBL140197

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N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140197
Phase Preclinical
Structure Type MOL
InChI Key LGSORWLWDBCUMM-NTAGLIMJSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

175.1
MW (Da)
-1.91
ALogP
4
HBA
4
HBD
120.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H9NO5
MW 175.14
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 1.19

Activity Summary

EC50 7 meas. best 8.4
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 8.52 8.52 3.0 1
Metabotropic glutamate receptor 2
CHEMBL2851
 EC50 8.4 8.35 4.0 2
Metabotropic glutamate receptor 3
CHEMBL3067
 EC50 8.15 8.055 7.0 2
Metabotropic glutamate receptor 8
CHEMBL2718
 EC50 8.0 8.0 10.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 7.64 7.64 23.0 1
Metabotropic glutamate receptor 6
CHEMBL3842
 EC50 6.83 6.83 147.0 1
Metabotropic glutamate receptor 4
CHEMBL2787
 EC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 3 Ki = 3.0 nM 8.52 Binding affinity towards metabotropic glutamate receptor 3 was determined 14711315
Metabotropic glutamate receptor 2 EC50 = 4.0 nM 8.4 Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated ... 14711315
Metabotropic glutamate receptor 2 EC50 = 5.0 nM 8.3 Metabotropic glutamate receptor 2 agonist activity against forskolin stimulated ... 14711315
Metabotropic glutamate receptor 3 EC50 = 7.0 nM 8.15 Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated ... 14711315
Metabotropic glutamate receptor 8 EC50 = 10.0 nM 8.0 Metabotropic glutamate receptor 8 agonist activity against forskolin stimulated ... 14711315
Metabotropic glutamate receptor 3 EC50 = 11.0 nM 7.96 Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated ... 14711315
Metabotropic glutamate receptor 2 Ki = 23.0 nM 7.64 Binding affinity towards metabotropic glutamate receptor 2 was determined 14711315
Metabotropic glutamate receptor 6 EC50 = 147.0 nM 6.83 Metabotropic glutamate receptor 6 agonist activity to influence forskolin stimul... 14711315
Metabotropic glutamate receptor 4 EC50 = 1800.0 nM 5.75 Metabotropic glutamate receptor 4 agonist activity to influence forskolin stimul... 14711315

Literature References

PubMed DOI Target Context # Activities
14711315 10.1021/jm030967o Metabotropic glutamate receptor 2 3
14711315 10.1021/jm030967o Metabotropic glutamate receptor 3 3
14711315 10.1021/jm030967o Rattus norvegicus 3
14711315 10.1021/jm030967o Metabotropic glutamate receptor 1 2
14711315 10.1021/jm030967o Metabotropic glutamate receptor 5 2
14711315 10.1021/jm030967o Metabotropic glutamate receptor 4 2
14711315 10.1021/jm030967o Metabotropic glutamate receptor 6 2
14711315 10.1021/jm030967o Metabotropic glutamate receptor 7 2
14711315 10.1021/jm030967o Metabotropic glutamate receptor 8 2

Data from ChEMBL 36 via Core Engine