Compound Detail
CHEMBL58956
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COc1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL58956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWTJWBBBBACSBB-MGPUTAFESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
2.37
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.18 | 9.18 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.09 | nM | 10.05 | Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland | 11384242 |
| Alpha-1D adrenergic receptor | Ki | = | 0.21 | nM | 9.68 | Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells | 11384242 |
| Alpha-1B adrenergic receptor | Ki | = | 0.66 | nM | 9.18 | Binding affinity to hamster alpha-1B adrenergic receptor | 11384242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384242 | 10.1021/jm000541z | Alpha-1A adrenergic receptor | 1 |
| 11384242 | 10.1021/jm000541z | Alpha-1B adrenergic receptor | 1 |
| 11384242 | 10.1021/jm000541z | Alpha-1D adrenergic receptor | 1 |
| 11384242 | 10.1021/jm000541z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine