Compound Detail
CHEMBL4757159
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Cc1ccc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)cc1C.Cl
Basic Information
| ChEMBL ID | CHEMBL4757159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFXZZZIDRFIPI-BYRSKMSESA-N |
| Parent Compound | CHEMBL4802990 |
| Active Moiety | CHEMBL4802990 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
1.12
ALogP
5
HBA
4
HBD
120.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.56
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 CHEMBL5137 | Ki | 7.85 | 7.85 | 14.2 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | IC50 | 7.56 | 7.56 | 27.6 | 1 |
| Metabotropic glutamate receptor 3 CHEMBL2888 | IC50 | 7.21 | 7.21 | 61.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 2 | Ki | = | 14.2 | nM | 7.85 | Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in... | 28002967 |
| Metabotropic glutamate receptor 3 | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in... | 28002967 |
| Metabotropic glutamate receptor 2 | IC50 | = | 27.6 | nM | 7.56 | Antagonist activity at human recombinant mGlu2 receptor stably expressed in gold... | 28002967 |
| Metabotropic glutamate receptor 3 | IC50 | = | 61.1 | nM | 7.21 | 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 2 | 3 |
| 28002967 | 10.1021/acs.jmedchem.6b01119 | Metabotropic glutamate receptor 3 | 3 |
Data from ChEMBL 36 via Core Engine