Compound Detail
CHEMBL4169002
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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4169002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDUXQRUQCLUZNW-NRPBRGEBSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1187.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.21
IC50 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 8.21 | 7.7333 | 6.2 | 3 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 6.19 | nM | 8.21 | Binding affinity to human biotin-labeled Keap1 Kelch domain (322 to 609 residues... | 29117896 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 18.31 | nM | 7.74 | Inhibition of FITC-labeled Nrf2 binding to human Keap1 Kelch domain (322 to 609 ... | 29117896 |
| Kelch-like ECH-associated protein 1 | Kd | = | 18.12 | nM | 7.74 | Binding affinity to human Keap1 Kelch domain (322 to 609 residues) expressed in ... | 29117896 |
| Keap1/Nrf2 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... | 32668381 |
| Kelch-like ECH-associated protein 1 | Kd | = | 56.0 | nM | 7.25 | Binding affinity to human KEAP1 by isothermal titration calorimetric assay | 32668381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29117896 | 10.1016/j.ejmech.2017.10.052 | RAW264.7 | 10 |
| 29117896 | 10.1016/j.ejmech.2017.10.052 | Keap1/Nrf2 | 10 |
| 29117896 | 10.1016/j.ejmech.2017.10.052 | Kelch-like ECH-associated protein 1 | 5 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Kelch-like ECH-associated protein 1 | 1 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine