Compound Detail
CHEMBL550469
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 | CHEMBL550469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VITWCGUBRNYQIV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.80
ALogP
3
HBA
2
HBD
54.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 3.981 | nM | 8.4 | Inhibition of SERT | 19592243 |
| Sodium-dependent noradrenaline transporter | Ki | = | 6.31 | nM | 8.2 | Inhibition of NET | 19592243 |
| Sodium-dependent dopamine transporter | Ki | = | 501.19 | nM | 6.3 | Inhibition of DAT | 19592243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent dopamine transporter | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent noradrenaline transporter | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine