Compound Detail
CHEMBL3890847
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL3890847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTUXAQFRBNUADX-TZRRMPRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.97
ALogP
3
HBA
1
HBD
77.9
PSA (Ų)
0.77
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 recombinant human Keap1 Kelch domain (321 to 609 residues) express... | 27690435 |
| Keap1/Nrf2 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of Keap1 kelch domain (unknow origin)/Nrf2-ETGE peptide (unknown orig... | 29750408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27690435 | 10.1021/acs.jmedchem.6b00586 | Kelch-like ECH-associated protein 1 | 1 |
| 29750408 | 10.1021/acs.jmedchem.8b00358 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine