Compound Detail
CHEMBL3600394
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OC)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3600394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHZBSENPMPRYCX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
2.27
ALogP
9
HBA
2
HBD
177.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.22 | 5.98 | 602.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 602.0 | nM | 6.22 | Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein inte... | 26258437 |
| Keap1/Nrf2 | IC50 | = | 1840.0 | nM | 5.74 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... | 35549469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Nuclear factor erythroid 2-related factor 2 | 3 |
| 26258437 | 10.1021/acs.jmedchem.5b00185 | Keap1/Nrf2 | 1 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Keap1/Nrf2 | 1 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine