Compound Detail
CHEMBL2164551
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Basic Information
| ChEMBL ID | CHEMBL2164551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBSPCALDSNXWEP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
284.2
MW (Da)
2.95
ALogP
5
HBA
0
HBD
75.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 8.12 | 7.85 | 7.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1534.84 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.167 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 460.0 | nM | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | IC50 | = | 2.6 | nM | 8.59 | Negative allosteric modulation of rat recombinant mGluR5 expressed in HEK293 cel... | 23046966 |
| Metabotropic glutamate receptor 5 | IC50 | = | 7.6 | nM | 8.12 | Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 c... | 23046966 |
| Metabotropic glutamate receptor 5 | IC50 | = | 26.0 | nM | 7.58 | Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 c... | 23046966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724801 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5724801 | U2OS | 304 |
| - | 10.6019/CHEMBL5058577 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | U2OS | 304 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | Fibroblast | 304 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 5 | 11 |
| - | 10.6019/CHEMBL5058564 | U2OS | 7 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Rattus norvegicus | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 5 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 1 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 2 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 3 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 4 | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 6 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 7 | 3 |
| 23046966 | 10.1016/j.bmcl.2012.08.100 | Metabotropic glutamate receptor 8 | 3 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine