Compound Detail
CHEMBL49953
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Basic Information
| ChEMBL ID | CHEMBL49953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXBXVWMCJVOVEK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
1.82
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL4744 | Ki | 7.85 | 7.185 | 14.0 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, ... | 6139481 |
| Alpha-2A adrenergic receptor | Ki | = | 300.0 | nM | 6.52 | Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, ... | 6139481 |
| Adrenergic receptor alpha-1 | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity against alpha-1 adrenergic receptor from rat vas deferens | 6139481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6139481 | 10.1021/jm00366a022 | Alpha-2A adrenergic receptor | 2 |
| 6139481 | 10.1021/jm00366a022 | Adrenergic receptor alpha-2 | 2 |
| 6139481 | 10.1021/jm00366a022 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine