Compound Detail
CHEMBL2112771
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Basic Information
| ChEMBL ID | CHEMBL2112771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQGLTWUOVHNAGW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
3.94
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 10.34 | 8.685 | 0.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.11 | 6.09 | 786.0 | 2 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.1 | 6.1 | 787.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.046 | nM | 10.34 | Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... | 11728188 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 94.0 | nM | 7.03 | Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... | 11728188 |
| Adrenergic receptor alpha-1 | Ki | = | 786.0 | nM | 6.11 | Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes | 11728188 |
| D(2) dopamine receptor | Ki | = | 787.0 | nM | 6.1 | Binding affinity towards dopamine receptor D2 in rat striatal membranes | 11728188 |
| D(2) dopamine receptor | Ki | = | 792.0 | nM | 6.1 | Binding affinity towards dopamine receptor D2 in rat striatal membranes | 11728188 |
| Adrenergic receptor alpha-1 | Ki | = | 847.0 | nM | 6.07 | Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes | 11728188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728188 | 10.1021/jm010866v | 5-hydroxytryptamine receptor 1A | 2 |
| 11728188 | 10.1021/jm010866v | D(2) dopamine receptor | 2 |
| 11728188 | 10.1021/jm010866v | Adrenergic receptor alpha-1 | 2 |
| 11728188 | 10.1021/jm010866v | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine