Compound Detail
CHEMBL4450491
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4450491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWEGWGYCAHGSJS-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.94
ALogP
7
HBA
4
HBD
153.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 5.14 | 5.14 | 7260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 7260.0 | nM | 5.14 | Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 res... | 31283229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31283229 | 10.1021/acs.jmedchem.9b00818 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine