Compound Detail
CHEMBL477587
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Basic Information
| ChEMBL ID | CHEMBL477587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIJZGDHTGREJNF-JKIUYZKVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.49 | 6.065 | 327.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.46 | 6.46 | 343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 102.0 | nM | 6.99 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells | 18644726 |
| Sodium-dependent serotonin transporter | Ki | = | 327.0 | nM | 6.49 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 18644726 |
| Sodium-dependent dopamine transporter | Ki | = | 343.0 | nM | 6.46 | Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells | 18644726 |
| Sodium-dependent serotonin transporter | Ki | = | 2310.0 | nM | 5.64 | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | 18644726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent serotonin transporter | 3 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | 5-hydroxytryptamine receptor 1A | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent noradrenaline transporter | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine