Compound Detail
CHEMBL4282403
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Basic Information
| ChEMBL ID | CHEMBL4282403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHQDBJHRQZGYOZ-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
289.6
MW (Da)
4.42
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eosinophil peroxidase CHEMBL2438 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Eosinophil peroxidase CHEMBL4295770 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Myeloperoxidase CHEMBL2439 | IC50 | 6.5 | 6.34 | 320.0 | 3 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Lactoperoxidase CHEMBL5898 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eosinophil peroxidase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of eosinophil peroxidase (unknown origin)assessed as reduction in H2O... | 30108726 |
| Eosinophil peroxidase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of mouse C-terminal His10 tagged MPO (Met16 to Thr718 residues) asses... | 30108726 |
| Myeloperoxidase | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by... | 30108726 |
| Myeloperoxidase | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by... | 30108726 |
| Myeloperoxidase | IC50 | = | 840.0 | nM | 6.08 | Inhibition of human MPO peroxidase activity in presence of H2O2 measured at 30 s... | 30108726 |
| Thyroid peroxidase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of recombinant human C-terminal His6-tagged TPO (15 to 839 residues) ... | 30108726 |
| Lactoperoxidase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of recombinant human LPO isoform-1 (26 to 712 residues) expressed in ... | 30108726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108726 | 10.1039/C7MD00268H | Myeloperoxidase | 6 |
| 30108726 | 10.1039/C7MD00268H | No relevant target | 2 |
| 30108726 | 10.1039/C7MD00268H | Eosinophil peroxidase | 2 |
| 30108726 | 10.1039/C7MD00268H | Unchecked | 2 |
| 30108726 | 10.1039/C7MD00268H | Thyroid peroxidase | 1 |
| 30108726 | 10.1039/C7MD00268H | Lactoperoxidase | 1 |
| 30108726 | 10.1039/C7MD00268H | Cytochrome P450 2B6 | 1 |
| 30108726 | 10.1039/C7MD00268H | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine