Compound Detail
CHEMBL3616852
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CC(C)c1nnc(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 | CHEMBL3616852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INNYBEXRWKVEPM-VJVNAPCNSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
0.52
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.78
Ki 2 meas. best 6.8
IC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 7.78 | 7.42 | 16.5 | 2 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 6.58 | 6.58 | 266.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | EC50 | 6.55 | 6.55 | 281.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 6.07 | 6.07 | 859.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | EC50 | = | 16.5 | nM | 7.78 | Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 2 | EC50 | = | 87.8 | nM | 7.06 | Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 3 | Ki | = | 157.0 | nM | 6.8 | Displacement of [3H]-459477 from human recombinant mGlu3 receptor expressed in A... | 26313429 |
| Metabotropic glutamate receptor 2 | Ki | = | 266.0 | nM | 6.58 | Displacement of [3H]-459477 from human recombinant mGlu2 receptor expressed in A... | 26313429 |
| Metabotropic glutamate receptor 3 | EC50 | = | 281.0 | nM | 6.55 | Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells ass... | 26313429 |
| Metabotropic glutamate receptor 3 | IC50 | = | 859.0 | nM | 6.07 | 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 | 8 |
| 26313429 | 10.1021/acs.jmedchem.5b01124 | Metabotropic glutamate receptor 2 | 5 |
Data from ChEMBL 36 via Core Engine