Compound Detail
CHEMBL4165400
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O=C(O)[C@H]1NCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4165400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LESMCOVUWUMJBU-NJYVYQBISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.86
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 4.16 | 4.16 | 69700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 69700.0 | nM | 4.16 | Inhibition of Keap1 kelch domain (unknow origin)/Nrf2-ETGE peptide (unknown orig... | 29750408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29750408 | 10.1021/acs.jmedchem.8b00358 | ADMET | 1 |
| 29750408 | 10.1021/acs.jmedchem.8b00358 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine