Compound Detail
CHEMBL486045
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Basic Information
| ChEMBL ID | CHEMBL486045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDBFTQAPQQWDDD-MAUKXSAKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
267.4
MW (Da)
3.65
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 8.0 | nM | 8.1 | Inhibition of norepinephrine uptake at human NET in human HEK293 cells | 18550369 |
| Cytochrome P450 2D6 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of CYP2D6 | 18550369 |
| Sodium-dependent serotonin transporter | IC50 | = | 590.0 | nM | 6.23 | Inhibition of serotonin uptake at human SERT in human HEK293 cells | 18550369 |
| Sodium-dependent dopamine transporter | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of dopamine uptake at human DAT in human HEK293 cells | 18550369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18550369 | 10.1016/j.bmcl.2008.05.057 | Sodium-dependent noradrenaline transporter | 1 |
| 18550369 | 10.1016/j.bmcl.2008.05.057 | Sodium-dependent serotonin transporter | 1 |
| 18550369 | 10.1016/j.bmcl.2008.05.057 | Sodium-dependent dopamine transporter | 1 |
| 18550369 | 10.1016/j.bmcl.2008.05.057 | 5-hydroxytryptamine receptor 2B | 1 |
| 18550369 | 10.1016/j.bmcl.2008.05.057 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine