Compound Detail
CHEMBL3955458
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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]1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3955458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPKSEPNXKJWVTO-AFJGUQMISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
-0.32
ALogP
5
HBA
4
HBD
130.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 6.62 | 6.62 | 239.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | IC50 | = | 239.0 | nM | 6.62 | Antagonist activity at recombinant human mGlu3 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 2 | IC50 | = | 306.0 | nM | 6.51 | 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 3 | 4 |
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 2 | 4 |
Data from ChEMBL 36 via Core Engine