Compound Detail
CHEMBL543372
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Basic Information
| ChEMBL ID | CHEMBL543372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSBSWMCGYNESAQ-OZIFAFRSSA-N |
| Parent Compound | CHEMBL1192181 |
| Active Moiety | CHEMBL1192181 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
322.2
MW (Da)
4.80
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.15 | 8.435 | 0.7 | 2 |
| Norepinephrine transporter CHEMBL304 | Ki | 8.15 | 7.81 | 7.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.05 | 7.985 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.7 | nM | 9.15 | Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... | 15115403 |
| Norepinephrine transporter | Ki | = | 7.0 | nM | 8.15 | Displacement of from norepinephrine transporter of frozen rat caudate membranes | 15115403 |
| Sodium-dependent dopamine transporter | Ki | = | 9.0 | nM | 8.05 | Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... | 15115403 |
| Sodium-dependent dopamine transporter | Ki | = | 12.0 | nM | 7.92 | Reuptake inhibitory activity against dopamine DA transporter | 15115403 |
| Sodium-dependent serotonin transporter | Ki | = | 19.0 | nM | 7.72 | Reuptake inhibitory activity against Serotonin transporter | 15115403 |
| Norepinephrine transporter | Ki | = | 34.0 | nM | 7.47 | Reuptake inhibitory activity against NE transporter | 15115403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115403 | 10.1021/jm0305873 | Sodium-dependent dopamine transporter | 2 |
| 15115403 | 10.1021/jm0305873 | Sodium-dependent serotonin transporter | 2 |
| 15115403 | 10.1021/jm0305873 | Norepinephrine transporter | 2 |
Data from ChEMBL 36 via Core Engine