Compound Detail
CHEMBL4167793
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Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4167793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWFONHWHPMHOEM-XPWALMASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.61
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (3... | 30108745 |
| Keap1/Nrf2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of human Keap1 KELCH domain (321 to 609 residues) expressed in Escher... | 37441735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108745 | 10.1039/C6MD00500D | Kelch-like ECH-associated protein 1 | 1 |
| 37441735 | 10.1021/acs.jmedchem.3c00712 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine