Compound Detail
CHEMBL54465
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Basic Information
| ChEMBL ID | CHEMBL54465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOEPSYRVNXADMM-TYKWCNGQSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
5.12
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.35 | 7.535 | 4.5 | 2 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.47 | 6.47 | 337.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.37 | 6.37 | 424.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.23 | nM | 8.91 | In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cort... | 11459653 |
| Sodium-dependent serotonin transporter | Ki | = | 4.51 | nM | 8.35 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 18644726 |
| Sodium-dependent serotonin transporter | Ki | = | 189.0 | nM | 6.72 | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | 18644726 |
| Adrenergic receptor alpha-1 | Ki | = | 337.0 | nM | 6.47 | Binding affinity at Alpha-1 adrenergic receptors on rat cortical membranes by [3... | 11459653 |
| Sodium-dependent dopamine transporter | Ki | = | 424.0 | nM | 6.37 | Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells | 18644726 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1430.0 | nM | 5.84 | Displacement of [3H]nisoxetine from human NET 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 |
| 11459653 | 10.1016/s0960-894x(01)00334-1 | Sodium-dependent serotonin transporter | 1 |
| 11459653 | 10.1016/s0960-894x(01)00334-1 | 5-hydroxytryptamine receptor 1A | 1 |
| 11459653 | 10.1016/s0960-894x(01)00334-1 | Adrenergic receptor alpha-1 | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent noradrenaline transporter | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | 5-hydroxytryptamine receptor 1A | 1 |
| 18644726 | 10.1016/j.bmcl.2008.06.077 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine