Compound Detail
CHEMBL3969063
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N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](Sc2nc[nH]n2)[C@H]1OCc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3969063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHBLXVIRCXAIGL-WNAOHANSSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.3
MW (Da)
1.90
ALogP
7
HBA
4
HBD
151.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.9
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 7.63 | 7.63 | 23.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]-LY459477 from human mGlu3 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 2 | Ki | = | 7.43 | nM | 8.13 | Displacement of [3H]-LY459477 from human mGlu2 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 2 | IC50 | = | 12.7 | nM | 7.9 | Antagonist activity at recombinant human mGlu2 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 3 | IC50 | = | 23.5 | nM | 7.63 | Antagonist activity at recombinant human mGlu3 receptor expressed in hamster AV1... | 27836401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 3 | 5 |
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 2 | 5 |
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Molecular identity unknown | 3 |
Data from ChEMBL 36 via Core Engine