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Compound Detail

CHEMBL2381649

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CC(=O)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 CHEMBL2381649
Phase Preclinical
Structure Type MOL
InChI Key APZIMAYYQKOWFP-ONZQZHTRSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
-1.38
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.48
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 C10H14N2O5
MW 242.23
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.84

Activity Summary

EC50 6 meas. best 6.71
Ki 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.75 6.75 177.0 1
Metabotropic glutamate receptor 3
CHEMBL2888
 EC50 6.71 6.71 193.0 2
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 6.59 6.59 257.0 2
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 6.15 6.15 709.0 1
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.05 6.05 898.0 1
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 3 Ki = 177.0 nM 6.75 Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... 29350927
Metabotropic glutamate receptor 3 EC50 = 193.0 nM 6.71 Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 3 EC50 = 193.0 nM 6.71 Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhi... 29350927
Metabotropic glutamate receptor 2 EC50 = 257.0 nM 6.59 Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 EC50 = 257.0 nM 6.59 Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhi... 29350927
Metabotropic glutamate receptor 6 EC50 = 709.0 nM 6.15 Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 Ki = 898.0 nM 6.05 Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... 29350927
Metabotropic glutamate receptor 8 EC50 = 4300.0 nM 5.37 Agonist activity at human mGlu8 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 8 2
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

Data from ChEMBL 36 via Core Engine