Compound Detail
CHEMBL286033
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N#C[C@@H]1C[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C[C@@H]1O)OCO5
Basic Information
| ChEMBL ID | CHEMBL286033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHGNBFHROQKCSX-VUBIOHBQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.25
ALogP
5
HBA
1
HBD
65.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 6.67 | 6.385 | 213.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Kd | = | 213.8 | nM | 6.67 | Antagonistic activity against adrenergic alpha-2 receptor in longitudinal muscle... | 2886664 |
| Adrenergic receptor alpha-2 | Kd | = | 794.33 | nM | 6.1 | Antagonistic activity against presynaptic alpha-2 adrenergic receptor in isolate... | 2886664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha-2 | 2 |
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha-1 | 1 |
| 2886664 | 10.1021/jm00391a015 | Adrenergic receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine