Compound Detail
CHEMBL404247
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Basic Information
| ChEMBL ID | CHEMBL404247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAEJZLUTUUNZSA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.9
MW (Da)
3.77
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 9.7 | nM | 8.01 | Inhibition of rat SERT | 18060777 |
| Histamine H3 receptor | Ki | = | 11.0 | nM | 7.96 | Inhibition of human histamine H3 receptor | 18060777 |
| Sodium-dependent serotonin transporter | Ki | = | 23.0 | nM | 7.64 | Inhibition of human SERT | 18060777 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to human NET | 18060777 |
| Sodium-dependent dopamine transporter | Ki | = | 3000.0 | nM | 5.52 | Binding affinity to human DAT | 18060777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent serotonin transporter | 2 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Histamine H3 receptor | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent noradrenaline transporter | 1 |
| 18060777 | 10.1016/j.bmcl.2007.11.016 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine