Compound Detail
CHEMBL538405
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL538405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXXIVPQOYVBQQR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
6.85
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.73 | nM | 9.14 | Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radiol... | 12213078 |
| Sodium-dependent dopamine transporter | Ki | = | 0.73 | nM | 9.14 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent serotonin transporter | Ki | = | 88.0 | nM | 7.06 | Binding affinity for serotonin transporter (SERT) using [125I]RTI-55 | 12213078 |
| Sodium-dependent serotonin transporter | Ki | = | 88.0 | nM | 7.06 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213078 | 10.1021/jm020264r | Sodium-dependent serotonin transporter | 2 |
| 12213078 | 10.1021/jm020264r | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent serotonin transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine