Compound Detail
CHEMBL560535
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Basic Information
| ChEMBL ID | CHEMBL560535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSQOUNJPKDJKKL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
3.93
ALogP
2
HBA
2
HBD
31.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.1 | 9.1 | 0.8 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.1 | 8.1 | 7.9 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.3 | 7.3 | 50.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 37.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.7943 | nM | 9.1 | Inhibition of SERT | 19592243 |
| Sodium-dependent serotonin transporter | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]-Citalopram from SERT expressed in HEK293 cells by scintilla... | 20570146 |
| Sodium-dependent noradrenaline transporter | Ki | = | 7.943 | nM | 8.1 | Inhibition of NET | 19592243 |
| Sodium-dependent noradrenaline transporter | Ki | = | 7.943 | nM | 8.1 | Displacement of [3H]-Nisoxetine from NET expressed in HEK293 cells by scintillat... | 20570146 |
| Sodium-dependent dopamine transporter | Ki | = | 50.12 | nM | 7.3 | Inhibition of DAT | 19592243 |
| Sodium-dependent dopamine transporter | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillat... | 20570146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Caco-2 | 3 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Cytochrome P450 3A4 | 2 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Liver microsomes | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Cytochrome P450 2D6 | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent dopamine transporter | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent noradrenaline transporter | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Sodium-dependent serotonin transporter | 1 |
| 20570146 | 10.1016/j.bmcl.2010.05.008 | Sodium-dependent dopamine transporter | 1 |
| 20570146 | 10.1016/j.bmcl.2010.05.008 | Sodium-dependent noradrenaline transporter | 1 |
| 20570146 | 10.1016/j.bmcl.2010.05.008 | Sodium-dependent serotonin transporter | 1 |
| 20570146 | 10.1016/j.bmcl.2010.05.008 | Brain | 1 |
Data from ChEMBL 36 via Core Engine