Compound Detail
CHEMBL4097994
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Basic Information
| ChEMBL ID | CHEMBL4097994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBHDJELMWYLWHL-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
4.88
ALogP
4
HBA
0
HBD
70.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical mem... | 28212015 |
| Metabotropic glutamate receptor 5 | IC50 | = | 20.0 | nM | 7.7 | Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed ... | 28212015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28212015 | 10.1021/acs.jmedchem.6b01858 | Rattus norvegicus | 5 |
| 28212015 | 10.1021/acs.jmedchem.6b01858 | Plasma | 3 |
| 28212015 | 10.1021/acs.jmedchem.6b01858 | Metabotropic glutamate receptor 5 | 2 |
| 28212015 | 10.1021/acs.jmedchem.6b01858 | Liver | 2 |
Data from ChEMBL 36 via Core Engine