Compound Detail
CHEMBL545559
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Basic Information
| ChEMBL ID | CHEMBL545559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQBUAYMUHHXNFX-SJECBDQJSA-N |
| Parent Compound | CHEMBL1194056 |
| Active Moiety | CHEMBL1194056 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
4.81
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.91 | 6.91 | 122.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.1 | 6.1 | 788.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 5.6 | nM | 8.25 | Binding affinity for serotonin transporter labeled with [125 I]RTI-55 | 11123996 |
| Norepinephrine transporter | Ki | = | 122.0 | nM | 6.91 | Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetin... | 11123996 |
| Sodium-dependent dopamine transporter | Ki | = | 788.0 | nM | 6.1 | Binding affinity for dopamine transporter (DAT) labeled with [125 I]RTI-55 | 11123996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123996 | 10.1021/jm000329v | Sodium-dependent dopamine transporter | 1 |
| 11123996 | 10.1021/jm000329v | Sodium-dependent serotonin transporter | 1 |
| 11123996 | 10.1021/jm000329v | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine