Compound Detail
CHEMBL2112971
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COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2
Basic Information
| ChEMBL ID | CHEMBL2112971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNYRTHFYWWGGTK-WDAWEKNVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.57
ALogP
7
HBA
1
HBD
58.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Ki | 8.6 | 8.35 | 2.5 | 2 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Ki | = | 2.5 | nM | 8.6 | Effective dose concentration for reversal of medetomidine-Induced loss of righti... | 15771448 |
| Alpha-2C adrenergic receptor | Ki | = | 3.6 | nM | 8.44 | Binding affinity for alpha-2C adrenergic receptor | 15771448 |
| Alpha-2A adrenergic receptor | Ki | = | 6.5 | nM | 8.19 | Binding affinity for alpha-2A adrenergic receptor | 15771448 |
| Rattus norvegicus | Ki | = | 7.9 | nM | 8.1 | Effective dose concentration for antagonism ofpCA-Induced excitation was determi... | 15771448 |
| Sodium-dependent serotonin transporter | Ki | = | 15.0 | nM | 7.82 | Binding affinity for serotonin transporter | 15771448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771448 | 10.1021/jm049619s | Rattus norvegicus | 2 |
| 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