Compound Detail
CHEMBL4159468
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COc1cc2nc(N3CCC[C@@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4159468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCYPGGDZOSRDEW-SPLOXXLWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
2.15
ALogP
9
HBA
2
HBD
121.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.33 | 7.33 | 46.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.53 | 6.53 | 295.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 46.77 | nM | 7.33 | Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO ce... | 28499171 |
| Alpha-1D adrenergic receptor | Ki | = | 295.12 | nM | 6.53 | Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO ce... | 28499171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1D adrenergic receptor | 1 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1B adrenergic receptor | 1 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine