Compound Detail
CHEMBL218457
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Basic Information
| ChEMBL ID | CHEMBL218457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJXRJXMYHWPNMW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
6.09
ALogP
4
HBA
1
HBD
31.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.3 | 8.3 | 5.0 | 2 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]rauwolscine from human ADRA2C expressed in S115 cells | 17034141 |
| Alpha-2C adrenergic receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity to human cloned Alpha-2C adrenergic receptor | 21277656 |
| Alpha-2A adrenergic receptor | Ki | = | 1400.0 | nM | 5.85 | Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells | 17034141 |
| Alpha-2B adrenergic receptor | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells | 17034141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034141 | 10.1021/jm060262x | Alpha-2A adrenergic receptor | 2 |
| 17034141 | 10.1021/jm060262x | Alpha-2B adrenergic receptor | 2 |
| 17034141 | 10.1021/jm060262x | Alpha-2C adrenergic receptor | 2 |
| 21277656 | 10.1016/j.ejmech.2010.12.026 | Alpha-2C adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine