Compound Detail
CHEMBL4210329
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Basic Information
| ChEMBL ID | CHEMBL4210329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZSOKHVVANONPV-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.56
ALogP
8
HBA
0
HBD
82.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome b-245 heavy chain CHEMBL1287627 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| NADPH oxidase 1 CHEMBL1287628 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Dual oxidase 1 CHEMBL5465362 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| NADPH oxidase 5 CHEMBL1926497 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Dual oxidase 2 CHEMBL3293 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| NADPH oxidase 4 CHEMBL1250375 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome b-245 heavy chain | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human NOX2 transfected in PLB-985 cells assessed as PMA-induced hy... | 37650225 |
| NADPH oxidase 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human NOX1 transfected in CHO cells assessed as PMA-induced hydrog... | 37650225 |
| Dual oxidase 1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human DUOX1 transfected in HEK cells assessed as PMA-induced hydro... | 37650225 |
| NADPH oxidase 5 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human NOX5 transfected in HEK cells assessed as PMA-induced hydrog... | 37650225 |
| Dual oxidase 2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human DUOX2 transfected in HEK cells assessed as PMA-induced hydro... | 37650225 |
| NADPH oxidase 4 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of human NOX4 transfected in HEK293-T-REx cells assessed as PMA-induc... | 37650225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29208521 | 10.1016/j.bmcl.2017.11.046 | ARPE-19 | 12 |
| 29208521 | 10.1016/j.bmcl.2017.11.046 | NADPH oxidase 4 | 2 |
| 29208521 | 10.1016/j.bmcl.2017.11.046 | No relevant target | 1 |
| 29248299 | 10.1016/j.bmcl.2017.07.001 | Unchecked | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 1 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | Cytochrome b-245 heavy chain | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 3 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 4 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 5 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | Dual oxidase 1 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | Dual oxidase 2 | 1 |
Data from ChEMBL 36 via Core Engine