Compound Detail
CHEMBL5220959
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CN(C)c1cccc(S(=O)(=O)NCc2cccc([C@H](NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5220959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDCHEHCCVZBOPQ-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
4.00
ALogP
6
HBA
3
HBD
132.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 5.2 | 5.2 | 6330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 6330.0 | nM | 5.2 | Inhibition of recombinant human His-tagged Keap1 kelch domain (321 to 609 residu... | 36263945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine