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Compound Detail

CHEMBL2381647

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N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381647
Phase Preclinical
Structure Type MOL
InChI Key BIHSLTSGYFDSHV-FJNNMDBYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
-1.55
ALogP
4
HBA
4
HBD
126.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
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 1.22

Activity Summary

EC50 5 meas. best 7.67
Ki 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.67 7.67 21.2 2
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 7.6 7.6 24.9 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.55 6.55 284.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 5.36 5.36 4410.0 1
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.03 5.03 9370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 21.2 nM 7.67 Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 EC50 = 21.2 nM 7.67 Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhi... 29350927
Metabotropic glutamate receptor 3 EC50 = 24.9 nM 7.6 Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 3 EC50 = 24.9 nM 7.6 Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhi... 29350927
Metabotropic glutamate receptor 3 Ki = 284.0 nM 6.55 Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... 29350927
Metabotropic glutamate receptor 2 Ki = 4410.0 nM 5.36 Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... 29350927
Metabotropic glutamate receptor 6 EC50 = 9370.0 nM 5.03 Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12... 23675965

Literature References

PubMed DOI Target Context # Activities
29350927 10.1021/acs.jmedchem.7b01481 Metabotropic glutamate receptor 3 3
29350927 10.1021/acs.jmedchem.7b01481 Metabotropic glutamate receptor 2 3
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 6 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 3 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 2 2
29350927 10.1021/acs.jmedchem.7b01481 Unchecked 2
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine