Compound Detail
CHEMBL98889
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COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2
Basic Information
| ChEMBL ID | CHEMBL98889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEBHRBBICJPJRU-BFAOIYKGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.93
ALogP
8
HBA
0
HBD
68.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2C adrenergic receptor | Ki | = | 2.1 | nM | 8.68 | In vitro binding affinity to human alpha-2C adrenergic receptor | 15125959 |
| Alpha-2A adrenergic receptor | Ki | = | 22.0 | nM | 7.66 | In vitro binding affinity to the human alpha-2A adrenergic receptor | 15125959 |
| Sodium-dependent serotonin transporter | Ki | = | 63.0 | nM | 7.2 | In vitro binding affinity towards human serotonin transporter | 15125959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125959 | 10.1016/j.bmcl.2004.03.031 | Sodium-dependent serotonin transporter | 2 |
| 15125959 | 10.1016/j.bmcl.2004.03.031 | Alpha-2A adrenergic receptor | 1 |
| 15125959 | 10.1016/j.bmcl.2004.03.031 | Alpha-2C adrenergic receptor | 1 |
| 15125959 | 10.1016/j.bmcl.2004.03.031 | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine