Compound Detail
CHEMBL5220686
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Basic Information
| ChEMBL ID | CHEMBL5220686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STKSULQULJWEMU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.15
ALogP
8
HBA
2
HBD
92.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome b-245 heavy chain CHEMBL1287627 | IC50 | 5.9 | 5.84 | 1250.0 | 2 |
| NADPH oxidase 3 CHEMBL1741216 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| NADPH oxidase 4 CHEMBL1250375 | IC50 | 5.78 | 5.78 | 1680.0 | 1 |
| NADPH oxidase 1 CHEMBL1287628 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome b-245 heavy chain | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human NOX2 | 35981459 |
| NADPH oxidase 3 | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human NOX3 | 35981459 |
| Cytochrome b-245 heavy chain | IC50 | = | 1680.0 | nM | 5.78 | Nox2 Assay: Cells: Human blood was purchased in buffy coat, prepared the same da... | - |
| NADPH oxidase 4 | IC50 | = | 1680.0 | nM | 5.78 | Nox4 Assay: Cells: HEK (CJ Nox4) stably expressing Nox4 was purchased from Redox... | - |
| NADPH oxidase 1 | IC50 | = | 66000.0 | nM | 4.18 | Nox1 Assay: CHO cells modified to stably express human Nox1 were grown in DMEM/F... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35981459 | 10.1016/j.ejmech.2022.114645 | NADPH oxidase 1 | 1 |
| 35981459 | 10.1016/j.ejmech.2022.114645 | Cytochrome b-245 heavy chain | 1 |
| 35981459 | 10.1016/j.ejmech.2022.114645 | NADPH oxidase 3 | 1 |
Data from ChEMBL 36 via Core Engine