Compound Detail
CHEMBL4482878
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4482878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMLWUWYLBNAXLU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
2.37
ALogP
5
HBA
2
HBD
80.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 8.17 | 8.095 | 6.8 | 4 |
| Eosinophil peroxidase CHEMBL2438 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Thyroid peroxidase CHEMBL1839 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4955.58 | ng.hr.mL-1 | Mus musculus |
| Cmax | 17000.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 6.8 | nM | 8.17 | Inhibition of human PMN leukocytes MPO chlorination activity using H2O2 as subst... | 30613322 |
| Myeloperoxidase | IC50 | = | 7.0 | nM | 8.15 | MPO Peroxidation (Amplex Red) Assay: MPO peroxidation activity was measured in 1... | - |
| Myeloperoxidase | IC50 | = | 8.7 | nM | 8.06 | Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as subst... | 30613322 |
| Myeloperoxidase | IC50 | = | 10.0 | nM | 8.0 | MPO Chlorination (APF) Assay : MPO chlorination activity was measured in 100 mM ... | - |
| Eosinophil peroxidase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human EPX bromination activity assessed as reduction in H2O2 catal... | 30613322 |
| Thyroid peroxidase | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human TPO assessed as reduction in H2O2 catalyzed 3,5-iodo tyrosin... | 30613322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613322 | 10.1021/acsmedchemlett.8b00308 | ADMET | 6 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Myeloperoxidase | 6 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Mus musculus | 4 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Lactoperoxidase | 1 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Thyroid peroxidase | 1 |
| 30613322 | 10.1021/acsmedchemlett.8b00308 | Eosinophil peroxidase | 1 |
Data from ChEMBL 36 via Core Engine