Compound Detail
CHEMBL3956934
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N[C@@]1(C(=O)O)[C@H](Cc2ccc(F)c(Cl)c2)C[C@H]2[C@H](C(=O)O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3956934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYWMNSYAIWOJGC-NAYXSZQVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.7
MW (Da)
1.77
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 7.12 | 7.04 | 76.1 | 2 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 6.51 | 6.45 | 312.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | IC50 | = | 76.1 | nM | 7.12 | Antagonist activity at recombinant human mGlu3 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 3 | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at human recombinant mGlu3 receptor stably expressed in gold... | 28002967 |
| Metabotropic glutamate receptor 2 | IC50 | = | 312.0 | nM | 6.51 | Antagonist activity at recombinant human mGlu2 receptor expressed in hamster AV1... | 27836401 |
| Metabotropic glutamate receptor 2 | IC50 | = | 408.0 | nM | 6.39 | Antagonist activity at human recombinant mGlu2 receptor stably expressed in gold... | 28002967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 2 | 1 |
| 27836401 | 10.1016/j.bmcl.2016.10.067 | Metabotropic glutamate receptor 3 | 1 |
| 28002967 | 10.1021/acs.jmedchem.6b01119 | Metabotropic glutamate receptor 2 | 1 |
| 28002967 | 10.1021/acs.jmedchem.6b01119 | Metabotropic glutamate receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine