Compound Detail
CHEMBL186242
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Basic Information
| ChEMBL ID | CHEMBL186242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDVKKPZOVYWLDP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
329.2
MW (Da)
4.59
ALogP
3
HBA
0
HBD
26.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Transporter CHEMBL6197 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 4.5 | nM | 8.35 | Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT) | 15546718 |
| Transporter | IC50 | = | 4.5 | nM | 8.35 | Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen | 17070057 |
| Sodium-dependent serotonin transporter | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT) | 15546718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546718 | 10.1016/j.bmcl.2004.09.080 | Sodium-dependent dopamine transporter | 1 |
| 15546718 | 10.1016/j.bmcl.2004.09.080 | Sodium-dependent serotonin transporter | 1 |
| 15546718 | 10.1016/j.bmcl.2004.09.080 | Monoamine transporters; serotonin & dopamine | 1 |
| 17070057 | 10.1016/j.bmc.2006.10.016 | Transporter | 1 |
| 17070057 | 10.1016/j.bmc.2006.10.016 | Sodium-dependent serotonin transporter | 1 |
| 17070057 | 10.1016/j.bmc.2006.10.016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine