Compound Detail
CHEMBL3410207
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Basic Information
| ChEMBL ID | CHEMBL3410207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZHRZQIKHYTBFX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
3.16
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 5.92 | 5.92 | 1198.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 661.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 66.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 580.22 | nM | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| Fu | 0.005 | - | Mus musculus |
| Fu | 0.006 | - | Rattus norvegicus |
| Fu | - | - | Macaca fascicularis |
| Fu | 0.003 | - | Homo sapiens |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 69.0 | nM | 7.16 | Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29... | 25565255 |
| Metabotropic glutamate receptor 5 | IC50 | = | 161.0 | nM | 6.79 | Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel... | 25565255 |
| GABA-A receptor; anion channel | Ki | = | 1198.0 | nM | 5.92 | Displacement of [3H]flumazenil from rat cortex GABAA receptor BDZ binding site e... | 25565255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25565255 | 10.1021/jm501642c | Rattus norvegicus | 7 |
| 25565255 | 10.1021/jm501642c | Salmonella typhimurium | 5 |
| 25565255 | 10.1021/jm501642c | Plasma | 4 |
| 25565255 | 10.1021/jm501642c | Molecular identity unknown | 4 |
| 25565255 | 10.1021/jm501642c | Metabotropic glutamate receptor 5 | 2 |
| 25565255 | 10.1021/jm501642c | Liver microsome | 2 |
| 25565255 | 10.1021/jm501642c | Nucleic Acid | 2 |
| 25565255 | 10.1021/jm501642c | GABA-A receptor; anion channel | 1 |
| 25565255 | 10.1021/jm501642c | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25565255 | 10.1021/jm501642c | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine