Compound Detail
CHEMBL5218591
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Basic Information
| ChEMBL ID | CHEMBL5218591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHUVVOQGUDSTTM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.45
ALogP
7
HBA
2
HBD
83.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 5 CHEMBL1926497 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| NADPH oxidase 4 CHEMBL1250375 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| NADPH oxidase 3 CHEMBL1741216 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| NADPH oxidase 1 CHEMBL1287628 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome b-245 heavy chain CHEMBL1287627 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADPH oxidase 5 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human NOX5 | 35981459 |
| NADPH oxidase 4 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human NOX4 | 35981459 |
| NADPH oxidase 3 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human NOX3 | 35981459 |
| NADPH oxidase 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human NOX1 | 35981459 |
| Cytochrome b-245 heavy chain | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human NOX2 | 35981459 |
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 |
| 35981459 | 10.1016/j.ejmech.2022.114645 | NADPH oxidase 4 | 1 |
| 35981459 | 10.1016/j.ejmech.2022.114645 | NADPH oxidase 5 | 1 |
Data from ChEMBL 36 via Core Engine