Compound Detail
CHEMBL5172581
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5172581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLXLBNHWWYEQCG-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
670.7
MW (Da)
3.84
ALogP
9
HBA
2
HBD
177.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Kd 1 meas. best 6.37
Ki 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 6.37 | 6.37 | 429.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.24 | 6.15 | 575.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 146.0 | nM | 6.84 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) assessed a... | 38159482 |
| Kelch-like ECH-associated protein 1 | Kd | = | 429.0 | nM | 6.37 | Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 co... | 35549469 |
| Keap1/Nrf2 | IC50 | = | 575.0 | nM | 6.24 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... | 35549469 |
| Keap1/Nrf2 | IC50 | = | 786.0 | nM | 6.11 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) by fluores... | 38159482 |
| Keap1/Nrf2 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) express... | 35462166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Nuclear factor erythroid 2-related factor 2 | 7 |
| 38159482 | 10.1016/j.ejmech.2023.116104 | Keap1/Nrf2 | 5 |
| 35462166 | 10.1016/j.ejmech.2022.114380 | Keap1/Nrf2 | 4 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Kelch-like ECH-associated protein 1 | 3 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Keap1/Nrf2 | 1 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | No relevant target | 1 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | ARPE-19 | 1 |
Data from ChEMBL 36 via Core Engine