Compound Detail
CHEMBL236046
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Basic Information
| ChEMBL ID | CHEMBL236046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYUSEVKSEDICGM-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
3.99
ALogP
5
HBA
1
HBD
33.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.1
Kd 1 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.1 | 9.1 | 0.8 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.96 | 7.96 | 11.0 | 2 |
| Histamine H3 receptor CHEMBL264 | Kd | 7.95 | 7.95 | 11.2 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.8 | nM | 9.1 | Binding affinity to human SERT | 17616397 |
| Sodium-dependent serotonin transporter | Ki | = | 0.8 | nM | 9.1 | Inhibition of human SERT | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 0.9 | nM | 9.05 | Binding affinity to rat SERT | 17616397 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity to human histamine H3 receptor | 17616397 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Inhibition of human histamine H3 receptor | 18060777 |
| Histamine H3 receptor | Kd | = | 11.22 | nM | 7.95 | Antagonist activity at human histamine H3 receptor | 17616397 |
| Sodium-dependent noradrenaline transporter | Ki | = | 290.0 | nM | 6.54 | Binding affinity to human NET | 17616397 |
| Sodium-dependent dopamine transporter | Ki | = | 700.0 | nM | 6.16 | Binding affinity to human DAT | 17616397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Sodium-dependent serotonin transporter | 2 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Histamine H3 receptor | 2 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Unchecked | 2 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Sodium-dependent noradrenaline transporter | 1 |
| 17616397 | 10.1016/j.bmcl.2007.06.061 | Sodium-dependent dopamine transporter | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Histamine H3 receptor | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine