Compound Detail
CHEMBL3616855
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Cc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3616855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBBCOPQWFRZNNR-QIMCWZKGSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
-0.29
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.35
Ki 2 meas. best 7.1
IC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 7.35 | 7.095 | 44.3 | 2 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | EC50 | 7.01 | 7.01 | 96.6 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 5.45 | 5.45 | 3590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | EC50 | = | 44.3 | nM | 7.35 | Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 3 | Ki | = | 79.0 | nM | 7.1 | Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... | 26313429 |
| Metabotropic glutamate receptor 3 | EC50 | = | 96.6 | nM | 7.01 | Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 2 | EC50 | = | 146.0 | nM | 6.84 | Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 2 | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... | 26313429 |
| Metabotropic glutamate receptor 3 | IC50 | = | 3590.0 | nM | 5.45 | Antagonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ... | 26313429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26313429 | 10.1021/acs.jmedchem.5b01124 | Metabotropic glutamate receptor 3 | 6 |
| 26313429 | 10.1021/acs.jmedchem.5b01124 | Metabotropic glutamate receptor 2 | 5 |
Data from ChEMBL 36 via Core Engine