Compound Detail
CHEMBL4303187
SETANAXIB 🧪 Phase II
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
🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL4303187 |
| Name | SETANAXIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | RGYQPQARIQKJKH-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
3
Known Names
4
Indications
2
Mechanisms
Molecular Properties
394.9
MW (Da)
3.40
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| NADPH oxidase 1 inhibitor | INHIBITOR | NADPH oxidase 1 | ✓ | ✓ |
| NADPH oxidase 4 inhibitor | INHIBITOR | NADPH oxidase 4 | ✓ | ✓ |
Indications
Carcinoma, Squamous Cell Idiopathic Pulmonary Fibrosis Liver Cirrhosis, Biliary Nephritis, Hereditary
Activity Summary
Ki 4 meas. best 6.96
IC50 2 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 4 CHEMBL1250375 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| NADPH oxidase 1 CHEMBL1287628 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| NADPH oxidase 5 CHEMBL1926497 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Cytochrome b-245 heavy chain CHEMBL1287627 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.93 | 4.93 | 11780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADPH oxidase 4 | Ki | = | 110.0 | nM | 6.96 | Binding affinity to human NOX4 assessed as inhibition constant | 37650225 |
| NADPH oxidase 1 | Ki | = | 140.0 | nM | 6.85 | Binding affinity to human NOX1 assessed as inhibition constant | 37650225 |
| NADPH oxidase 5 | Ki | = | 410.0 | nM | 6.39 | Binding affinity to human NOX5 assessed as inhibition constant | 37650225 |
| Cytochrome b-245 heavy chain | Ki | = | 1750.0 | nM | 5.76 | Binding affinity to human NOX2 assessed as inhibition constant | 37650225 |
| SARS-CoV-2 | IC50 | = | 11780.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 11780.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 6 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | Cytochrome b-245 heavy chain | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 1 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 4 | 1 |
| 37650225 | 10.1021/acs.jmedchem.3c00770 | NADPH oxidase 5 | 1 |
Data from ChEMBL 36 via Core Engine