Compound Detail
CHEMBL4776989
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Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4776989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQVAGALHVSCWLQ-NHDMYCFKSA-N |
| Parent Compound | CHEMBL4802329 |
| Active Moiety | CHEMBL4802329 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
0.64
ALogP
5
HBA
4
HBD
120.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 7.98 | 7.98 | 10.4 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 7.7 | 7.7 | 20.2 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 7.38 | 7.38 | 41.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | Ki | = | 6.8 | nM | 8.17 | Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... | 28002967 |
| Metabotropic glutamate receptor 2 | Ki | = | 10.4 | nM | 7.98 | Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... | 28002967 |
| Metabotropic glutamate receptor 2 | IC50 | = | 20.2 | nM | 7.7 | Antagonist activity at human recombinant mGlu2 receptor stably expressed in gold... | 28002967 |
| Metabotropic glutamate receptor 3 | IC50 | = | 41.9 | nM | 7.38 | Antagonist activity at human recombinant mGlu3 receptor stably expressed in gold... | 28002967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28002967 | 10.1021/acs.jmedchem.6b01119 | Metabotropic glutamate receptor 3 | 4 |
| 28002967 | 10.1021/acs.jmedchem.6b01119 | Metabotropic glutamate receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine