Compound Detail
CHEMBL25979
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CCOC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5
Basic Information
| ChEMBL ID | CHEMBL25979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAEXASCTDHUYIT-SDKGRYJGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
2.28
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2095158 | Kd | 7.44 | 7.44 | 36.3 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 7.39 | 7.08 | 40.7 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 5.51 | 5.51 | 3090.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 36.31 | nM | 7.44 | Antagonistic activity against longitudinal muscle strip of the guinea pig ileum ... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 40.74 | nM | 7.39 | Antagonistic activity against presynaptic alpha-2 adrenergic receptor in isolate... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 169.82 | nM | 6.77 | Antagonistic activity against adrenergic alpha-2 receptor in longitudinal muscle... | 2886664 |
| Adrenergic receptor alpha-1 | Kd | = | 3090.3 | nM | 5.51 | 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