Compound Detail
CHEMBL3597598
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Basic Information
| ChEMBL ID | CHEMBL3597598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTDNSTJWFZRSLJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
353.8
MW (Da)
4.22
ALogP
4
HBA
0
HBD
59.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL4477 | Ki | 7.73 | 7.73 | 18.6 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL4477 | IC50 | 5.87 | 5.87 | 1337.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain me... | 26014480 |
| Metabotropic glutamate receptor 5 | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Re... | 26014480 |
| Metabotropic glutamate receptor 5 | IC50 | = | 3.8 | nM | 8.42 | Negative allosteric modulatory activity at human cloned mGluR5 receptor expresse... | 26014480 |
| Metabotropic glutamate receptor 1 | Ki | = | 18.6 | nM | 7.73 | Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-R... | 26014480 |
| Metabotropic glutamate receptor 1 | IC50 | = | 1337.0 | nM | 5.87 | Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed ... | 26014480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26014480 | 10.1016/j.bmc.2015.05.008 | Metabotropic glutamate receptor 5 | 3 |
| 26014480 | 10.1016/j.bmc.2015.05.008 | Metabotropic glutamate receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine