Compound Detail
CHEMBL3410225
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Basic Information
| ChEMBL ID | CHEMBL3410225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIVQXKXZISOGBE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.03
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.22
IC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | IC50 | 6.31 | 6.31 | 488.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | Ki | 6.25 | 6.25 | 559.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]flumazenil from rat cortex GABAA receptor BDZ binding site e... | 25565255 |
| Metabotropic glutamate receptor 5 | IC50 | = | 488.0 | nM | 6.31 | Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel... | 25565255 |
| Metabotropic glutamate receptor 5 | Ki | = | 559.0 | nM | 6.25 | Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29... | 25565255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25565255 | 10.1021/jm501642c | Metabotropic glutamate receptor 5 | 2 |
| 25565255 | 10.1021/jm501642c | Liver microsome | 2 |
| 25565255 | 10.1021/jm501642c | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine