Compound Detail
CHEMBL3909237
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N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@@H](O)[C@H]1OCc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3909237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNOZOUHFGZKGNT-AFJGUQMISA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.2
MW (Da)
0.98
ALogP
5
HBA
4
HBD
130.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Ki 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 76.0 | nM | 7.12 | Displacement of [3H]-LY459477 from human mGlu2 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 3 | IC50 | = | 153.0 | nM | 6.82 | Antagonist activity at recombinant human mGlu3 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 2 | IC50 | = | 169.0 | nM | 6.77 | Antagonist activity at recombinant human mGlu2 receptor expressed in hamster AV1... | 27836401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 2 | 5 |
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 3 | 4 |
Data from ChEMBL 36 via Core Engine