Compound Detail
CHEMBL4098939
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N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2Cl)[C@H]2[C@H](C(=O)O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4098939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNGJMJZHZIDZHG-DMZJWBPISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
338.8
MW (Da)
0.57
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Ki 2 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 7.56 | 7.56 | 27.4 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 7.37 | 7.37 | 42.5 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.41 | 6.41 | 391.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | EC50 | = | 4.96 | nM | 8.3 | Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhi... | 29350927 |
| Metabotropic glutamate receptor 3 | Ki | = | 27.4 | nM | 7.56 | Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... | 29350927 |
| Metabotropic glutamate receptor 2 | EC50 | = | 42.5 | nM | 7.37 | Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhi... | 29350927 |
| Metabotropic glutamate receptor 2 | Ki | = | 391.0 | nM | 6.41 | Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... | 29350927 |
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 |
| 29350927 | 10.1021/acs.jmedchem.7b01481 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine