Compound Detail
CHEMBL315166
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Basic Information
| ChEMBL ID | CHEMBL315166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRJWNYKCDTWXAG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
3.40
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.22 | 7.22 | 60.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.42 | 6.42 | 385.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.4 | 6.4 | 396.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 60.8 | nM | 7.22 | Binding affinity against dopamine transporter was determined by the displacement... | 12801223 |
| Sodium-dependent serotonin transporter | Ki | = | 133.0 | nM | 6.88 | Binding affinity against serotonin transporter by displacement of [3H]citalopram... | 12801223 |
| Sigma 2 receptor | Ki | = | 385.0 | nM | 6.42 | Binding affinity against Sigma receptor type 2 was determined by the displacemen... | 12801223 |
| Norepinephrine transporter | Ki | = | 396.0 | nM | 6.4 | Displacement of [3H]nisoxetine from rat brain norepinephrine transporter | 12801223 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1390.0 | nM | 5.86 | Binding affinity against Sigma receptor type 1 was determined by the displacemen... | 12801223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801223 | 10.1021/jm030008u | Sodium-dependent dopamine transporter | 1 |
| 12801223 | 10.1021/jm030008u | Sodium-dependent serotonin transporter | 1 |
| 12801223 | 10.1021/jm030008u | Norepinephrine transporter | 1 |
| 12801223 | 10.1021/jm030008u | Monoamine transporters; serotonin & dopamine | 1 |
| 12801223 | 10.1021/jm030008u | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 12801223 | 10.1021/jm030008u | Sigma non-opioid intracellular receptor 1 | 1 |
| 12801223 | 10.1021/jm030008u | Sigma 2 receptor | 1 |
| 12801223 | 10.1021/jm030008u | Unchecked | 1 |
| 12801223 | 10.1021/jm030008u | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine