Compound Detail
CHEMBL3423015
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3423015 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PNBJKHBPNIRWAS-RPSZKARGSA-N |
3
Targets
6
Activities
4
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1052.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.45
Ki 2 meas. best 6.27
EC50 1 meas. best 4.6
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 6.45 | 6.45 | 352.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 6.45 | 6.45 | 352.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 6.27 | 6.185 | 540.0 | 2 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human Kelch-like protein extracted from Escherichia coli | 38490062 |
| Keap1/Nrf2 | Kd | = | 352.0 | nM | 6.45 | Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polariza... | 25937010 |
| Kelch-like ECH-associated protein 1 | Kd | = | 352.0 | nM | 6.45 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
| Kelch-like ECH-associated protein 1 | Ki | = | 540.0 | nM | 6.27 | Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... | 31411465 |
| Kelch-like ECH-associated protein 1 | Ki | = | 800.0 | nM | 6.1 | Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) express... | 31411465 |
| Kelch-like ECH-associated protein 1 | EC50 | = | 25000.0 | nM | 4.6 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 7 |
| 25937010 | 10.1016/j.bmcl.2015.04.019 | Keap1/Nrf2 | 1 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 1 |
| 38490062 | 10.1016/j.ejmech.2024.116270 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine