Compound Detail
CHEMBL59517
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Basic Information
| ChEMBL ID | CHEMBL59517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRDGZSKYFPGAKP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
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
Ki 3 meas. best 5.79
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 5.79 | 5.79 | 1640.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.23 | 5.23 | 5850.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 1640.0 | nM | 5.79 | Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... | 8831767 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5850.0 | nM | 5.23 | Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... | 1662725 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 20000.0 | nM | 4.7 | Displacement of [3H]2-(di-N-propylamino)-8-hydroxytetralin from central 5-hydrox... | 7783126 |
| Beta-1 adrenergic receptor | IC50 | = | 38000.0 | nM | 4.42 | Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... | 1347318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783126 | 10.1021/jm00011a014 | 5-hydroxytryptamine receptor 1A | 1 |
| 1662725 | 10.1021/jm00116a003 | Sigma non-opioid intracellular receptor 1 | 1 |
| 8831767 | 10.1021/jm9603936 | Serotonin 3 (5-HT3) receptor | 1 |
| 1347318 | 10.1021/jm00082a016 | Beta-1 adrenergic receptor | 1 |
| 1347318 | 10.1021/jm00082a016 | Beta-2 adrenergic receptor | 1 |
| - | 10.1007/s00044-012-9977-1 | Whole blood | 1 |
Data from ChEMBL 36 via Core Engine