Compound Detail
CHEMBL4159153
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O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4159153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLYHLCQLLVPWJM-QHAWAJNXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.91
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 5.66 | 5.6533 | 2200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (3... | 30108745 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of KEAP1 interaction with Nrf2 (unknown origin) by SRP assay | 32142281 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of KEAP1 (unknown origin) | 36490325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108745 | 10.1039/C6MD00500D | Kelch-like ECH-associated protein 1 | 1 |
| 32142281 | 10.1021/acs.jmedchem.9b01451 | Kelch-like ECH-associated protein 1 | 1 |
| 36490325 | 10.1021/acs.jmedchem.2c00799 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine