Compound Detail
CHEMBL176116
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CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL176116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYMCTBRVXPCORT-DPAPPHFXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
3.44
ALogP
7
HBA
0
HBD
63.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 0.2 | nM | 9.7 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 0.4 | nM | 9.4 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
| Sodium-dependent serotonin transporter | Ki | = | 7.7 | nM | 8.11 | Binding affinity for serotonin transporter | 15771448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771448 | 10.1021/jm049619s | Sodium-dependent serotonin transporter | 2 |
| 15771448 | 10.1021/jm049619s | Alpha-2A adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Alpha-2C adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine