Compound Detail
CHEMBL400831
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL400831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLEAGNJHWYVHPR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
6.16
ALogP
5
HBA
0
HBD
28.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.1 | 7.855 | 8.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 7.5 | nM | 8.12 | Binding affinity at rat SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 8.0 | nM | 8.1 | Binding affinity at human SERT | 17765543 |
| Sodium-dependent serotonin transporter | Ki | = | 24.3 | nM | 7.61 | Binding affinity at human histamine H3 | 17765543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17765543 | 10.1016/j.bmcl.2007.08.017 | Sodium-dependent serotonin transporter | 3 |
Data from ChEMBL 36 via Core Engine