Compound Detail
CHEMBL468914
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Basic Information
| ChEMBL ID | CHEMBL468914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MASIZGXZLCEQNH-UQKRIMTDSA-N |
| Parent Compound | CHEMBL1186536 |
| Active Moiety | CHEMBL1186536 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.97
ALogP
2
HBA
2
HBD
27.8
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 7.86
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transporter CHEMBL6184 | Ki | 7.86 | 7.86 | 13.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.5 | 7.5 | 31.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.54 | 6.54 | 292.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transporter | Ki | = | 13.8 | nM | 7.86 | Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillati... | 19038547 |
| Sodium-dependent serotonin transporter | Ki | = | 31.9 | nM | 7.5 | Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by... | 19038547 |
| Sodium-dependent dopamine transporter | IC50 | = | 292.0 | nM | 6.54 | Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid sc... | 19038547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19038547 | 10.1016/j.bmcl.2008.11.022 | Sodium-dependent serotonin transporter | 1 |
| 19038547 | 10.1016/j.bmcl.2008.11.022 | Transporter | 1 |
| 19038547 | 10.1016/j.bmcl.2008.11.022 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine