Compound Detail
CHEMBL3933129
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Basic Information
| ChEMBL ID | CHEMBL3933129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSDBWAIQPIVESS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
3.74
ALogP
2
HBA
3
HBD
48.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 54.0 | nM | 7.27 | Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chl... | 27537923 |
| Sodium-dependent serotonin transporter | Ki | = | 800.0 | nM | 6.1 | 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