Compound Detail
CHEMBL559137
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Basic Information
| ChEMBL ID | CHEMBL559137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJAXFVGMNNFSQS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
4.06
ALogP
2
HBA
2
HBD
31.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1000.0 | nM | 6.0 | Inhibition of SERT | 19592243 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1258.93 | nM | 5.9 | Inhibition of NET | 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 | 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