Compound Detail
CHEMBL4080413
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Basic Information
| ChEMBL ID | CHEMBL4080413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWXYMKGGYIGPAZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
219.2
MW (Da)
0.98
ALogP
3
HBA
2
HBD
90.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Lactoperoxidase CHEMBL2295561 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... | 28671460 |
| Lactoperoxidase | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in pres... | 28671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Myeloperoxidase | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Lactoperoxidase | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Unchecked | 1 |
| 36150638 | 10.1016/j.bmcl.2022.128989 | Premature termination codon | 1 |
Data from ChEMBL 36 via Core Engine