Compound Detail
CHEMBL3601211
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O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)c2ccccc12)S(=O)(=O)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3601211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRPUEYFUGJMNBJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
712.4
MW (Da)
4.92
ALogP
6
HBA
2
HBD
149.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.44 | 7.035 | 36.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 36.5 | nM | 7.44 | Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein inte... | 26258437 |
| Keap1/Nrf2 | IC50 | = | 235.0 | nM | 6.63 | Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) express... | 34252790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26258437 | 10.1021/acs.jmedchem.5b00185 | Keap1/Nrf2 | 4 |
| 34252790 | 10.1016/j.bmc.2021.116300 | Keap1/Nrf2 | 4 |
| 26258437 | 10.1021/acs.jmedchem.5b00185 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine