Compound Detail
CHEMBL4858288
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COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4858288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUJAHTSGLDPGHW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
662.7
MW (Da)
2.67
ALogP
12
HBA
2
HBD
202.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.97
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.97 | 7.655 | 10.8 | 4 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 10.8 | nM | 7.97 | Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) express... | 34252790 |
| Keap1/Nrf2 | IC50 | = | 14.4 | nM | 7.84 | Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... | 32668381 |
| Keap1/Nrf2 | IC50 | = | 15.8 | nM | 7.8 | Inhibition of human Keap1-Nrf2 protein-protein interaction | 32668381 |
| Kelch-like ECH-associated protein 1 | Kd | = | 39.8 | nM | 7.4 | Binding affinity to human KEAP1 by isothermal titration calorimetric assay | 32668381 |
| Keap1/Nrf2 | IC50 | = | 96.7 | nM | 7.01 | Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) express... | 34252790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34252790 | 10.1016/j.bmc.2021.116300 | Keap1/Nrf2 | 5 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Keap1/Nrf2 | 2 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine