Compound Detail
CHEMBL281708
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COC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5
Basic Information
| ChEMBL ID | CHEMBL281708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNSOQQZNVNIEMP-GHTRYYNOSA-N |
4
Targets
5
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 5 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2095158 | Kd | 7.86 | 7.86 | 13.8 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 7.8 | 7.49 | 15.8 | 2 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Kd | 6.19 | 6.19 | 645.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 6.18 | 6.18 | 660.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 13.8 | nM | 7.86 | Antagonistic activity against longitudinal muscle strip of the guinea pig ileum ... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 15.85 | nM | 7.8 | Antagonistic activity against adrenergic alpha-2 receptor in longitudinal muscle... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 66.07 | nM | 7.18 | Antagonistic activity against presynaptic alpha-2 adrenergic receptor in isolate... | 2886664 |
| Adrenergic receptor alpha-1 | Kd | = | 645.65 | nM | 6.19 | Antagonistic activity against postsynaptic alpha-1 adrenergic receptor in rabbit... | 2886664 |
| Adrenergic receptor alpha-1 | Kd | = | 660.69 | nM | 6.18 | 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 | 3 |
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine