Compound Detail
CHEMBL22518
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Basic Information
| ChEMBL ID | CHEMBL22518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRNCQOVFCDKBFQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
333.5
MW (Da)
4.90
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 2.29 | nM | 8.64 | Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... | 8176704 |
| Sodium-dependent serotonin transporter | Ki | = | 4.31 | nM | 8.37 | Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... | 8176704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8176704 | 10.1021/jm00035a005 | Sodium-dependent dopamine transporter | 1 |
| 8176704 | 10.1021/jm00035a005 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine