Compound Detail
CHEMBL394801
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Basic Information
| ChEMBL ID | CHEMBL394801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTYOTXLNOUBXKR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
4.28
ALogP
5
HBA
0
HBD
48.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 5.3 | nM | 8.28 | Binding affinity to rat SERT | 17107798 |
| Sodium-dependent serotonin transporter | Ki | = | 5.3 | nM | 8.28 | Binding affinity to human SERT | 17107798 |
| Histamine H3 receptor | Ki | = | 7.4 | nM | 8.13 | Binding affinity to human histamine H3 receptor | 17107798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Sodium-dependent serotonin transporter | 2 |
| 17107798 | 10.1016/j.bmcl.2006.10.089 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine