Compound Detail
CHEMBL2347181
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Basic Information
| ChEMBL ID | CHEMBL2347181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJHSQHURQRBAQA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
2.12
ALogP
1
HBA
2
HBD
58.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.75 | 7.75 | 18.0 | 3 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA | 23581551 |
| Myeloperoxidase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins b... | 23581551 |
| Myeloperoxidase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... | 28671460 |
| Sodium-dependent serotonin transporter | Ki | = | 631.0 | nM | 6.2 | Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpre... | 23581551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23581551 | 10.1021/jm4001538 | Rattus norvegicus | 8 |
| 23581551 | 10.1021/jm4001538 | Myeloperoxidase | 2 |
| 23581551 | 10.1021/jm4001538 | Unchecked | 1 |
| 23581551 | 10.1021/jm4001538 | Sodium-dependent serotonin transporter | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine