Compound Detail
CHEMBL4534676
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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4534676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAFLTUQDNVDCCP-PRDVVYQQSA-N |
2
Targets
5
Activities
4
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1094.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.3
EC50 1 meas. best 4.89
IC50 1 meas. best 6.48
Kd 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.64 | 7.64 | 23.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Ki | 7.3 | 7.295 | 50.0 | 2 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 23.0 | nM | 7.64 | Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) e... | 31411465 |
| Kelch-like ECH-associated protein 1 | Ki | = | 50.0 | nM | 7.3 | Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) express... | 31411465 |
| Kelch-like ECH-associated protein 1 | Ki | = | 51.0 | nM | 7.29 | Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain... | 31411465 |
| Keap1/Nrf2 | IC50 | = | 330.0 | nM | 6.48 | Fluorescence Polarization-Based Protein-Protein Interaction Inhibition: The inst... | - |
| Kelch-like ECH-associated protein 1 | EC50 | = | 13000.0 | nM | 4.89 | 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 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine