Compound Detail
CHEMBL4544484
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Cc1ccc(C(=O)/C=C/C(=O)N(C2CC2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4544484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFCZKQYEAWWXPC-ISLYRVAYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
5.05
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL1927 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 29300.0 | nM | 4.53 | 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