Compound Detail
CHEMBL1796042
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
COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccc([N+](=O)[O-])cc3)CC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1796042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJUJJQYPOFVICO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.05
ALogP
7
HBA
0
HBD
96.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.17 | 7.17 | 67.6 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.89 | 6.89 | 128.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 14.13 | nM | 7.85 | Displacement of [125I]BE-2254 from human adrenergic alpha1A receptor expressed i... | 21514979 |
| Alpha-1D adrenergic receptor | Ki | = | 67.61 | nM | 7.17 | Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed ... | 21514979 |
| Alpha-1B adrenergic receptor | Ki | = | 128.82 | nM | 6.89 | Displacement of [125I]BE-2254 from human adrenergic Alpha-1B receptor expressed ... | 21514979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21514979 | 10.1016/j.ejmech.2011.03.054 | Alpha-1A adrenergic receptor | 1 |
| 21514979 | 10.1016/j.ejmech.2011.03.054 | Alpha-1B adrenergic receptor | 1 |
| 21514979 | 10.1016/j.ejmech.2011.03.054 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine