Compound Detail
CHEMBL4515694
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COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)/C=C/C(=O)c2ccc(C)cc2)C2CC2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4515694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTENTLZUYBDEIB-JQIJEIRASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.40
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL1927 | IC50 | 4.12 | 4.12 | 76620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 76620.0 | nM | 4.12 | Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated f... | 31400708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31400708 | 10.1016/j.ejmech.2019.111580 | Thioredoxin reductase 1, cytoplasmic | 3 |
Data from ChEMBL 36 via Core Engine