Compound Detail
CHEMBL2338590
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Basic Information
| ChEMBL ID | CHEMBL2338590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMKYZRPEGSISJA-HZPDHXFCSA-N |
1
Targets
2
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
357.8
MW (Da)
3.21
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Ki 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 260.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 530.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 68.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.0 | % | Rattus norvegicus |
| Cmax | 614.8 | nM | Rattus norvegicus |
| F | 0.8 | % | Rattus norvegicus |
| Fu | 0.22 | - | Mus musculus |
| Fu | 0.13 | - | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | IC50 | = | 62.0 | nM | 7.21 | Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibi... | 23357634 |
| Metabotropic glutamate receptor 5 | Ki | = | 205.0 | nM | 6.69 | Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60... | 23357634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Rattus norvegicus | 9 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Plasma | 4 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Brain | 3 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | No relevant target | 2 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Liver microsomes | 2 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Metabotropic glutamate receptor 1 | 2 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Metabotropic glutamate receptor 5 | 2 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Nucleic Acid | 1 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | Liver | 1 |
| 23357634 | 10.1016/j.bmcl.2012.12.078 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine