Compound Detail
CHEMBL416072
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL416072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HONDEXWPXYFMFB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
1.61
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.07
Ki 2 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Kd | 9.07 | 9.07 | 0.9 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Kd | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 0.47 | nM | 9.33 | Binding affinity against alpha-2 adrenergic receptor was determined by the displ... | 2887657 |
| Adrenergic receptor alpha-2 | Kd | = | 0.8511 | nM | 9.07 | Alpha-2 adrenergic receptor antagonistic activity in rat vas deferens vs clonidi... | 2887657 |
| Adrenergic receptor alpha-1 | Ki | = | 6.56 | nM | 8.18 | Binding affinity against alpha-1 adrenergic receptor was determined by the displ... | 2887657 |
| Adrenergic receptor alpha-1 | Kd | = | 9.55 | nM | 8.02 | The compound was evaluated for the alpha-1 adrenergic receptor antagonistic acti... | 2887657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2887657 | 10.1021/jm00392a005 | Adrenergic receptor alpha-2 | 2 |
| 2887657 | 10.1021/jm00392a005 | Adrenergic receptor alpha-1 | 2 |
| 2887657 | 10.1021/jm00392a005 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine