Compound Detail
CHEMBL457966
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Basic Information
| ChEMBL ID | CHEMBL457966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXFWDPHWYVNJQG-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.22
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.67
Ki 3 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.67 | 5.67 | 2126.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.6 | 5.6 | 2532.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.39 | 5.39 | 4041.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.26 | 5.26 | 5498.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.23 | 5.23 | 5947.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.13 | 5.13 | 7483.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 2126.0 | nM | 5.67 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells | 19201198 |
| Sodium-dependent dopamine transporter | IC50 | = | 2532.0 | nM | 5.6 | Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells | 19201198 |
| Sodium-dependent serotonin transporter | IC50 | = | 4041.0 | nM | 5.39 | Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells | 19201198 |
| Sodium-dependent dopamine transporter | Ki | = | 5498.0 | nM | 5.26 | Displacement of [125I]RTI55 from human DAT expressed in HEK cells | 19201198 |
| Sodium-dependent noradrenaline transporter | Ki | = | 5947.0 | nM | 5.23 | Displacement of [125I]RTI55 from human NET expressed in HEK cells | 19201198 |
| Sodium-dependent serotonin transporter | Ki | = | 7483.0 | nM | 5.13 | Displacement of [125I]RTI55 from human SERT expressed in HEK cells | 19201198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent dopamine transporter | 2 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent serotonin transporter | 2 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent noradrenaline transporter | 2 |
Data from ChEMBL 36 via Core Engine