Compound Detail
CHEMBL114478
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Basic Information
| ChEMBL ID | CHEMBL114478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNEIHNMKASENIG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
196.7
MW (Da)
1.75
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Ki 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 5.67 | 5.67 | 2160.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL2289 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1150.0 | nM | 5.94 | Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... | 1662725 |
| Serotonin 3 (5-HT3) receptor | Ki | = | 2160.0 | nM | 5.67 | Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... | 8831767 |
| Beta-1 adrenergic receptor | IC50 | = | 15000.0 | nM | 4.82 | Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalpreno... | 1347318 |
| Beta-2 adrenergic receptor | IC50 | = | 70000.0 | nM | 4.16 | Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalp... | 1347318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine