Compound Detail
CHEMBL2347165
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Basic Information
| ChEMBL ID | CHEMBL2347165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTLQUOXHRQJNMY-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
4.03
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.89 | 7.7667 | 13.0 | 3 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.3 | 7.29 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins b... | 23581551 |
| Myeloperoxidase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chl... | 27537923 |
| Myeloperoxidase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA | 23581551 |
| Sodium-dependent serotonin transporter | Ki | = | 50.0 | nM | 7.3 | Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3]5... | 27537923 |
| Sodium-dependent serotonin transporter | Ki | = | 53.0 | nM | 7.28 | Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpre... | 23581551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23581551 | 10.1021/jm4001538 | Myeloperoxidase | 2 |
| 23581551 | 10.1021/jm4001538 | Unchecked | 1 |
| 23581551 | 10.1021/jm4001538 | Sodium-dependent serotonin transporter | 1 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Myeloperoxidase | 1 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Sodium-dependent serotonin transporter | 1 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine