Compound Detail
CHEMBL5220988
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COc1ccc(S(=O)(=O)NCc2cc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)ccc2OC)cc1
Basic Information
| ChEMBL ID | CHEMBL5220988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USJUOKGRSMIVHQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
3.95
ALogP
7
HBA
3
HBD
148.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 10500.0 | nM | 4.98 | 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