Compound Detail
CHEMBL2010858
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C=C(COS(=O)(=O)c1ccc(C)cc1)C(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)NCC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2010858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRFCRJKZHCBQIM-PMERELPUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
4.56
ALogP
7
HBA
1
HBD
119.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.65 | 4.65 | 22300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22300.0 | nM | 4.65 | 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 | NON-PROTEIN TARGET | 1 |
| 22128876 | 10.1021/jm201359d | EMT6 | 1 |
| 22128876 | 10.1021/jm201359d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine