Compound Detail
CHEMBL2170241
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Basic Information
| ChEMBL ID | CHEMBL2170241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPBZMCGPFHZRHJ-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
151.2
MW (Da)
-0.13
ALogP
3
HBA
3
HBD
81.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myeloperoxidase CHEMBL2439 | IC50 | 6.89 | 6.622 | 130.0 | 5 |
| Neutrophil CHEMBL613710 | IC50 | 4.51 | 4.435 | 30600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myeloperoxidase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human leukocyte MPO chlorinating activity using hydrogen peroxide ... | 38991154 |
| Myeloperoxidase | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human MPO using taurine as substrate assessed as reduction in subs... | 36634456 |
| Myeloperoxidase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human myeloperoxidase | 22793255 |
| Myeloperoxidase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of MPO in human neutrophils using H2O2 as substrate measured after 5 ... | 30466896 |
| Myeloperoxidase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human neutrophil MPO using H2O2 as substrate | 38991154 |
| Neutrophil | IC50 | = | 30600.0 | nM | 4.51 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
| Neutrophil | IC50 | = | 43600.0 | nM | 4.36 | Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... | 23871908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23871908 | 10.1016/j.ejmech.2013.06.019 | Neutrophil | 2 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 38991154 | 10.1021/acs.jmedchem.4c00721 | Myeloperoxidase | 2 |
| 22793255 | 10.1021/jm3007245 | Myeloperoxidase | 1 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | No relevant target | 1 |
| 26487910 | 10.1021/acsmedchemlett.5b00287 | Myeloperoxidase | 1 |
| 30466896 | 10.1016/j.bmcl.2018.11.031 | Myeloperoxidase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 36634456 | 10.1016/j.ejmech.2022.115083 | Myeloperoxidase | 1 |
Data from ChEMBL 36 via Core Engine