Compound Detail
CHEMBL455447
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Basic Information
| ChEMBL ID | CHEMBL455447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQRZMLVFIJAOKO-MAUKXSAKSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
267.4
MW (Da)
3.51
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.15 | 8.075 | 7.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.85 | 5.825 | 1400.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.46 | 5.37 | 3500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 7.0 | nM | 8.15 | Inhibition of norepinephrine uptake at human NET transfected in HEK cells | 18954981 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 10.0 | nM | 8.0 | Inhibition of norepinephrine uptake at human NET expressed in HEK cells | 18667309 |
| Cytochrome P450 2D6 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP2D6 | 18954981 |
| Sodium-dependent serotonin transporter | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of serotonin uptake at human SERT transfected in HEK cells | 18954981 |
| Sodium-dependent serotonin transporter | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of serotonin uptake at human SERT expressed in HEK cells | 18667309 |
| Sodium-dependent dopamine transporter | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of dopamine uptake at human DAT transfected in HEK cells | 18954981 |
| Sodium-dependent dopamine transporter | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of dopamine uptake at human DAT expressed in HEK cells | 18667309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18954981 | 10.1016/j.bmcl.2008.10.013 | Unchecked | 4 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent noradrenaline transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent serotonin transporter | 1 |
| 18667309 | 10.1016/j.bmcl.2008.07.050 | Sodium-dependent dopamine transporter | 1 |
| 18954981 | 10.1016/j.bmcl.2008.10.013 | Sodium-dependent noradrenaline transporter | 1 |
| 18954981 | 10.1016/j.bmcl.2008.10.013 | Sodium-dependent serotonin transporter | 1 |
| 18954981 | 10.1016/j.bmcl.2008.10.013 | Sodium-dependent dopamine transporter | 1 |
| 18954981 | 10.1016/j.bmcl.2008.10.013 | Cytochrome P450 2D6 | 1 |
| 18954981 | 10.1016/j.bmcl.2008.10.013 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine