Compound Detail
CHEMBL4852755
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O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1[C@H]1C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4852755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIJJPHFIXNPLTM-YADHBBJMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.64
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | Ki | = | 3400.0 | nM | 5.47 | Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nr... | 33818106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine