Compound Detail
CHEMBL2010866
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C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL2010866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIBIRGYHHYAZIQ-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
3.65
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic CHEMBL1927 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase 1, cytoplasmic | IC50 | = | 2800.0 | nM | 5.55 | In vitro Assay: The method of determining thioredoxin activity is based on the r... | - |
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human recombinant Trx1/TrxR assessed as reduction in number of fre... | 22128876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22128876 | 10.1021/jm201359d | Thioredoxin | 6 |
| 22128876 | 10.1021/jm201359d | Raji | 3 |
| 22128876 | 10.1021/jm201359d | No relevant target | 3 |
| 22128876 | 10.1021/jm201359d | EMT6 | 3 |
| 22128876 | 10.1021/jm201359d | Unchecked | 2 |
| 22128876 | 10.1021/jm201359d | Thioredoxin reductase | 2 |
| 22128876 | 10.1021/jm201359d | ADMET | 2 |
| 22128876 | 10.1021/jm201359d | NON-PROTEIN TARGET | 2 |
| 22128876 | 10.1021/jm201359d | Mus musculus | 2 |
| 22128876 | 10.1021/jm201359d | PBMC | 1 |
| 22128876 | 10.1021/jm201359d | MEF | 1 |
| 22128876 | 10.1021/jm201359d | T-24 | 1 |
| 22128876 | 10.1021/jm201359d | K562 | 1 |
| 22128876 | 10.1021/jm201359d | Ramos | 1 |
| 22128876 | 10.1021/jm201359d | CT26 | 1 |
Data from ChEMBL 36 via Core Engine