Compound Detail
CHEMBL196817
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Basic Information
| ChEMBL ID | CHEMBL196817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWJVFWQBNXKWES-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
4.24
ALogP
8
HBA
1
HBD
101.3
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.93 | 7.93 | 11.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells | 16302814 |
| Alpha-1B adrenergic receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells | 16302814 |
| Alpha-1A adrenergic receptor | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells | 16302814 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 11.75 | nM | 7.93 | Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT... | 16302814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302814 | 10.1021/jm0580398 | 5-hydroxytryptamine receptor 1A | 3 |
| 16302814 | 10.1021/jm0580398 | PC-3 | 3 |
| 16302814 | 10.1021/jm0580398 | Alpha-1A adrenergic receptor | 2 |
| 16302814 | 10.1021/jm0580398 | Alpha-1B adrenergic receptor | 2 |
| 16302814 | 10.1021/jm0580398 | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine