Compound Detail
CHEMBL4060567
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N[C@@]1(C(=O)O)C[C@H](NC(=O)C2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4060567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URPILZHDNHGJFA-DMZJWBPISA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
0.18
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Ki 2 meas. best 6.12
EC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 6.12 | 6.12 | 757.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 5.47 | 5.47 | 3390.0 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 5.0 | 5.0 | 9990.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 3 | Ki | = | 757.0 | nM | 6.12 | Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... | 29350927 |
| Metabotropic glutamate receptor 2 | Ki | = | 1520.0 | nM | 5.82 | Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... | 29350927 |
| Metabotropic glutamate receptor 2 | EC50 | = | 3390.0 | nM | 5.47 | Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhi... | 29350927 |
| Metabotropic glutamate receptor 3 | IC50 | = | 9990.0 | nM | 5.0 | Antagonist activity at human mGlu3 receptor expressed in HEK cells assessed as r... | 29350927 |
| Metabotropic glutamate receptor 2 | IC50 | = | 12000.0 | nM | 4.92 | Antagonist activity at human mGlu2 receptor expressed in HEK cells assessed as r... | 29350927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29350927 | 10.1021/acs.jmedchem.7b01481 | Metabotropic glutamate receptor 2 | 5 |
| 29350927 | 10.1021/acs.jmedchem.7b01481 | Metabotropic glutamate receptor 3 | 4 |
| 29350927 | 10.1021/acs.jmedchem.7b01481 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine