Compound Detail
CHEMBL3950591
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 | CHEMBL3950591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQOYJPPZVJXGGF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.84 | 6.84 | 143.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.97 | 4.97 | 10800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.5 | 4.5 | 31300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 143.0 | nM | 6.84 | Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... | 27933960 |
| Sodium-dependent serotonin transporter | Ki | = | 10800.0 | nM | 4.97 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... | 27933960 |
| Unchecked | Ki | = | 31300.0 | nM | 4.5 | Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... | 27933960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Unchecked | 3 |
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Sodium-dependent dopamine transporter | 1 |
| 27933960 | 10.1021/acs.jmedchem.6b01373 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine