Compound Detail
CHEMBL361949
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Basic Information
| ChEMBL ID | CHEMBL361949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFBLPBWRPPLNJN-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
2.80
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Myeloperoxidase CHEMBL2439 | IC50 | 7.31 | 7.1 | 49.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against serotonin transporter protein (SERT) expressed ... | 15745809 |
| Sodium-dependent serotonin transporter | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human SERT | 17766113 |
| Sodium-dependent serotonin transporter | Ki | = | 4.0 | nM | 8.4 | Binding inhibition towards human serotonin transporter | 16162005 |
| Myeloperoxidase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system | 21090682 |
| Myeloperoxidase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant MPO mediated taurine chlorination by microplate reader... | 21090682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21090682 | 10.1021/jm1009988 | Myeloperoxidase | 2 |
| 15745809 | 10.1016/j.bmcl.2005.01.059 | Sodium-dependent serotonin transporter | 1 |
| 16162005 | 10.1021/jm0503291 | Sodium-dependent serotonin transporter | 1 |
| 16162005 | 10.1021/jm0503291 | Sodium-dependent dopamine transporter | 1 |
| 16162005 | 10.1021/jm0503291 | Sodium-dependent noradrenaline transporter | 1 |
| 17766113 | 10.1016/j.bmcl.2007.07.083 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine