Compound Detail
CHEMBL4160447
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C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4160447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZVCHNYRESPRBX-AFWDCEBSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.98
ALogP
7
HBA
1
HBD
95.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Keap1 kelch domain (unknow origin)/Nrf2-ETGE peptide (unknown orig... | 29750408 |
| Keap1/Nrf2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... | 32668381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29750408 | 10.1021/acs.jmedchem.8b00358 | Keap1/Nrf2 | 2 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine