Compound Detail
CHEMBL100879
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COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2
Basic Information
| ChEMBL ID | CHEMBL100879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBOWHEDUACRXHK-KJMIXQDXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.60
ALogP
8
HBA
0
HBD
55.8
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 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 | 9.52 | 9.52 | 0.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.13 | 7.13 | 74.0 | 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 | In vitro binding affinity to human alpha-2C adrenergic receptor | 15125959 |
| Alpha-2A adrenergic receptor | Ki | = | 0.3 | nM | 9.52 | In vitro binding affinity to the human alpha-2A adrenergic receptor | 15125959 |
| Sodium-dependent serotonin transporter | Ki | = | 74.0 | nM | 7.13 | 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