Compound Detail
CHEMBL5549871
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCC(=O)Nc3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5549871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBYKPMHUFPCBQN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
713.7
MW (Da)
3.28
ALogP
10
HBA
3
HBD
206.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.12 | 5.12 | 7680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 1570.0 | nM | 5.8 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) assessed a... | 38159482 |
| Keap1/Nrf2 | IC50 | = | 7680.0 | nM | 5.12 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) by fluores... | 38159482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38159482 | 10.1016/j.ejmech.2023.116104 | Keap1/Nrf2 | 5 |
Data from ChEMBL 36 via Core Engine