Compound Detail
CHEMBL25982
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COC(=O)[C@@H]1C[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C[C@@H]1O)OCO5
Basic Information
| ChEMBL ID | CHEMBL25982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUSDORLWRICYQD-ZLVKTETGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
1.89
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 7.82 | 6.81 | 15.1 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Kd | 6.61 | 6.61 | 245.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 15.14 | nM | 7.82 | Antagonistic activity against adrenergic alpha-2 receptor in longitudinal muscle... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 245.47 | nM | 6.61 | Antagonistic activity against longitudinal muscle strip of the guinea pig ileum ... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 1584.89 | nM | 5.8 | Antagonistic activity against presynaptic alpha-2 adrenergic receptor in isolate... | 2886664 |
| Adrenergic receptor alpha-1 | Kd | = | 15848.93 | nM | 4.8 | Antagonistic activity against postsynaptic Alpha-1 adrenergic receptor in isolat... | 2886664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha-2 | 3 |
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha-1 | 1 |
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine