Compound Detail
CHEMBL59597
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Basic Information
| ChEMBL ID | CHEMBL59597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZIBVWUXWNYTNL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
192.3
MW (Da)
1.10
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Ki 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL2289 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 320.0 | nM | 6.5 | Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydrox... | 7783126 |
| Beta-1 adrenergic receptor | IC50 | = | 8000.0 | nM | 5.1 | Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... | 1347318 |
| Beta-2 adrenergic receptor | IC50 | = | 29000.0 | nM | 4.54 | Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalp... | 1347318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783126 | 10.1021/jm00011a014 | 5-hydroxytryptamine receptor 1A | 1 |
| 1347318 | 10.1021/jm00082a016 | Beta-1 adrenergic receptor | 1 |
| 1347318 | 10.1021/jm00082a016 | Beta-2 adrenergic receptor | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine