Compound Detail
CHEMBL2112976
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COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2
Basic Information
| ChEMBL ID | CHEMBL2112976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYRONJVHVBKEPX-HOFKKMOUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.82
ALogP
7
HBA
1
HBD
58.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.5 | nM | 8.82 | Binding affinity for serotonin transporter | 15771448 |
| Alpha-2C adrenergic receptor | Ki | = | 12.0 | nM | 7.92 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 74.0 | nM | 7.13 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771448 | 10.1021/jm049619s | Alpha-2A adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Alpha-2C adrenergic receptor | 1 |
| 15771448 | 10.1021/jm049619s | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine