Compound Detail
CHEMBL4778030
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C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4778030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFIGJVPPVXCCFS-RTCSFYESSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
703.6
MW (Da)
-5.30
ALogP
11
HBA
10
HBD
327.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.31 | 6.31 | 486.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 486.0 | nM | 6.31 | Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for... | 33065433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33065433 | 10.1016/j.bmc.2020.115738 | Kelch-like ECH-associated protein 1 | 3 |
Data from ChEMBL 36 via Core Engine