Compound Detail
CHEMBL89822
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CN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL89822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGQVWTUDJMKFST-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
4.53
ALogP
8
HBA
1
HBD
78.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL3637 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Kd | = | 2.512 | nM | 8.6 | Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... | 9276013 |
| Alpha-1D adrenergic receptor | Kd | = | 63.1 | nM | 7.2 | 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 |
Data from ChEMBL 36 via Core Engine