Compound Detail
CHEMBL190205
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CC(=O)NC(CSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL190205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVYBIYOMZGTTMD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
2.99
ALogP
8
HBA
6
HBD
191.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione reductase CHEMBL4119 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione reductase | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C | 16078841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078841 | 10.1021/jm050030i | Glutathione reductase | 1 |
Data from ChEMBL 36 via Core Engine