Compound Detail
CHEMBL239616
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Basic Information
| ChEMBL ID | CHEMBL239616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWGLMCFWNRNHDU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.3
MW (Da)
5.89
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 92.0 | nM | 7.04 | Antagonist activity at DAT (unknown origin) by PDSP assay | 23707254 |
| Cholinesterase | Ki | = | 600.0 | nM | 6.22 | Inhibition of human plasma BuChE activity | 17681768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17681768 | 10.1016/j.bmc.2007.06.060 | Cholinesterase | 1 |
| 17681768 | 10.1016/j.bmc.2007.06.060 | Acetylcholinesterase | 1 |
| 23707254 | 10.1016/j.bmcl.2013.04.082 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine