Compound Detail
CHEMBL5181633
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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(OCc3ccc(F)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5181633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMDAELCCBYMSGM-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.7
MW (Da)
4.58
ALogP
7
HBA
2
HBD
158.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Ki 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 7.12 | 7.12 | 76.3 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.35 | 6.35 | 449.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 76.3 | nM | 7.12 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) assessed a... | 38159482 |
| Keap1/Nrf2 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) express... | 35462166 |
| Keap1/Nrf2 | IC50 | = | 449.0 | nM | 6.35 | Inhibition of Keap1-Nrf2 protein-protein interaction (unknown origin) by fluores... | 38159482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35462166 | 10.1016/j.ejmech.2022.114380 | Keap1/Nrf2 | 4 |
| 38159482 | 10.1016/j.ejmech.2023.116104 | Keap1/Nrf2 | 4 |
| 35462166 | 10.1016/j.ejmech.2022.114380 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine