Compound Detail
CHEMBL88160
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Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL88160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSUZYOKJXFBXNY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.54
ALogP
8
HBA
1
HBD
78.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL3637 | Kd | 9.3 | 9.3 | 0.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Kd | = | 0.5012 | nM | 9.3 | Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... | 9276013 |
| Alpha-1D adrenergic receptor | Kd | = | 125.89 | nM | 6.9 | Antagonistic activity against rat aorta for affinity estimates representative of... | 9276013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276013 | 10.1021/jm970166j | Alpha-1A adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | Alpha-1D adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | Alpha-2B adrenergic receptor | 1 |
| 9276013 | 10.1021/jm970166j | D(2) dopamine receptor | 1 |
| 9276013 | 10.1021/jm970166j | 5-hydroxytryptamine receptor 1A | 1 |
| 9276013 | 10.1021/jm970166j | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine