Compound Detail
CHEMBL3931813
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Basic Information
| ChEMBL ID | CHEMBL3931813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZKMAMGURFKTKH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
6.26
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.71 | 7.71 | 19.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.04 | 6.04 | 905.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.13 | 5.13 | 7410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 19.3 | nM | 7.71 | Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... | 27933960 |
| Sodium-dependent serotonin transporter | Ki | = | 905.0 | nM | 6.04 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... | 27933960 |
| Unchecked | Ki | = | 7410.0 | nM | 5.13 | 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