Compound Detail
CHEMBL4648717
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NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4648717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWMQKSXJPOIISN-IOMROCGXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
1.29
ALogP
6
HBA
2
HBD
130.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 5.59 | 5.59 | 2545.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... | 32668381 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 2545.0 | nM | 5.59 | Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEA... | 32435379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32435379 | 10.1021/acsmedchemlett.9b00594 | Kelch-like ECH-associated protein 1 | 1 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine