Compound Detail
CHEMBL1643519
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Basic Information
| ChEMBL ID | CHEMBL1643519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRPWTJMHWMGFPI-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.2
MW (Da)
4.62
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.51 | 5.51 | 3091.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.25 | 5.25 | 5558.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 309.0 | nM | 6.51 | Inhibition of human recombinant dopamine transporter | 21095126 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3091.0 | nM | 5.51 | Inhibition of human recombinant norepinephrine transporter | 21095126 |
| Sodium-dependent serotonin transporter | IC50 | = | 5558.0 | nM | 5.25 | Inhibition of human recombinant 5HT transporter | 21095126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent serotonin transporter | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent noradrenaline transporter | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine