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Compound Detail

CHEMBL192051

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C[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 CHEMBL192051
Phase Preclinical
Structure Type MOL
InChI Key BQVZICWQBFTOJX-QNDZYWSYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

199.2
MW (Da)
-0.24
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.57
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 C9H13NO4
MW 199.21
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.34

Activity Summary

EC50 4 meas. best 7.2
Ki 4 meas. best 6.78
IC50 3 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.2 6.7967 63.6 3
Metabotropic glutamate receptor 2
CHEMBL5137
 Ki 6.78 6.585 165.0 2
Metabotropic glutamate receptor 3
CHEMBL2888
 Ki 6.52 6.38 302.0 2
Metabotropic glutamate receptor 3
CHEMBL2888
 IC50 5.98 5.66 1050.0 3
Metabotropic glutamate receptor 6
CHEMBL4573
 EC50 5.12 5.12 7540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 63.6 nM 7.2 Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12... 23675965
Metabotropic glutamate receptor 2 EC50 = 161.0 nM 6.79 Evaluation of the functional effect on cAMP responses in RGT cells expressing hu... 15887967
Metabotropic glutamate receptor 2 Ki = 165.0 nM 6.78 Displacement of [3H]-341495 binding to membranes expressing recombinant human Me... 15887967
Metabotropic glutamate receptor 3 Ki = 302.0 nM 6.52 Displacement of [3H]-341495 binding to membranes expressing recombinant human Me... 15887967
Metabotropic glutamate receptor 2 EC50 = 397.0 nM 6.4 Evaluation of the functional effect on cAMP responses in RGT cells expressing hu... 15887967
Metabotropic glutamate receptor 2 Ki = 409.0 nM 6.39 Displacement of [3H]-341495 binding to membranes expressing recombinant human Me... 15887967
Metabotropic glutamate receptor 3 Ki = 570.0 nM 6.24 Displacement of [3H]-341495 binding to membranes expressing recombinant human Me... 15887967
Metabotropic glutamate receptor 3 IC50 = 1050.0 nM 5.98 Evaluation of the functional effect on cAMP responses in RGT cells expressing hu... 15887967
Metabotropic glutamate receptor 3 IC50 = 2940.0 nM 5.53 Evaluation of the functional effect on cAMP responses in RGT cells expressing hu... 15887967
Metabotropic glutamate receptor 3 IC50 = 3420.0 nM 5.47 Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster A... 23675965
Metabotropic glutamate receptor 6 EC50 = 7540.0 nM 5.12 Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12... 23675965

Literature References

PubMed DOI Target Context # Activities
15887967 10.1021/jm040222y Metabotropic glutamate receptor 2 4
15887967 10.1021/jm040222y Metabotropic glutamate receptor 3 4
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
23675965 10.1021/jm4000165 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine