Compound Detail
CHEMBL4167472
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O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nn[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4167472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADUCXORFAZLUAN-NNMXDRDESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
2.90
ALogP
6
HBA
1
HBD
112.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (3... | 30108745 |
| Keap1/Nrf2 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of Keap1 kelch domain (unknow origin)/Nrf2-ETGE peptide (unknown orig... | 29750408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108745 | 10.1039/C6MD00500D | Kelch-like ECH-associated protein 1 | 1 |
| 29750408 | 10.1021/acs.jmedchem.8b00358 | ADMET | 1 |
| 29750408 | 10.1021/acs.jmedchem.8b00358 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine