Compound Detail
CHEMBL1946770
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Basic Information
| ChEMBL ID | CHEMBL1946770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAXJBNCVBXKLBA-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
291.3
MW (Da)
3.42
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10502.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 9.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5698.01 | nM | Rattus norvegicus |
| F | 84.0 | % | Rattus norvegicus |
| Fu | - | - | Mus musculus |
| Fu | 0.032 | - | Rattus norvegicus |
| Fu | - | - | Macaca fascicularis |
| Fu | 0.024 | - | Homo sapiens |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| Tmax | 1.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29... | 25565255 |
| Metabotropic glutamate receptor 5 | IC50 | = | 28.0 | nM | 7.55 | Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel... | 25565255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25565255 | 10.1021/jm501642c | Rattus norvegicus | 7 |
| 25565255 | 10.1021/jm501642c | Plasma | 4 |
| 25565255 | 10.1021/jm501642c | Metabotropic glutamate receptor 5 | 2 |
| 25565255 | 10.1021/jm501642c | Liver microsome | 2 |
| 25565255 | 10.1021/jm501642c | Nucleic Acid | 2 |
| 22122484 | 10.1021/jm201082a | ADMET | 1 |
| 25565255 | 10.1021/jm501642c | GABA-A receptor; anion channel | 1 |
| 25565255 | 10.1021/jm501642c | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine