Compound Detail
CHEMBL3920217
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Basic Information
| ChEMBL ID | CHEMBL3920217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBOAWYQEMHFWQV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
2.82
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.46
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chl... | 27537923 |
| Sodium-dependent serotonin transporter | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5... | 27537923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Myeloperoxidase | 4 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Unchecked | 2 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine