Compound Detail
CHEMBL3094191
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Basic Information
| ChEMBL ID | CHEMBL3094191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJYQYMIQAUJTQL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.98
ALogP
4
HBA
1
HBD
37.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.55 | 6.55 | 284.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 b... | 24237160 |
| Unchecked | Ki | = | 284.0 | nM | 6.55 | Displacement of [3H]nisoxetine from Sprague-Dawley rat brain frontal cortex NET ... | 24237160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24237160 | 10.1021/jm4014136 | Sodium-dependent serotonin transporter | 2 |
| 24237160 | 10.1021/jm4014136 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine