Compound Detail
CHEMBL198812
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Basic Information
| ChEMBL ID | CHEMBL198812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VESYQRNECIQPBD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
4.25
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.69 | 7.69 | 20.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.1 | nM | 8.96 | In vitro inhibitory constant against [3H]paroxetine binding to rat frontal corte... | 16250644 |
| D(2) dopamine receptor | Ki | = | 20.3 | nM | 7.69 | In vitro inhibitory constant against [3H]spiperone binding to human dopamine D2 ... | 16250644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250644 | 10.1021/jm050148z | D(2) dopamine receptor | 2 |
| 16250644 | 10.1021/jm050148z | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine