Compound Detail
CHEMBL561598
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Basic Information
| ChEMBL ID | CHEMBL561598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYMPTONVLFUIMS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
3.32
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.259 | nM | 8.9 | Inhibition of SERT | 19592243 |
| Sodium-dependent noradrenaline transporter | Ki | = | 15.85 | nM | 7.8 | Inhibition of NET | 19592243 |
| Sodium-dependent dopamine transporter | Ki | = | 50.12 | nM | 7.3 | Inhibition of DAT | 19592243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Cytochrome P450 2D6 | 1 |
| 19592243 | 10.1016/j.bmcl.2009.06.076 | Cytochrome P450 3A4 | 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 |
Data from ChEMBL 36 via Core Engine