Compound Detail
CHEMBL200222
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O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)SC1=S
Basic Information
| ChEMBL ID | CHEMBL200222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWMLTQGMYQMDLV-UIYSNZQUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
2.32
ALogP
9
HBA
2
HBD
115.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | IC50 | 5.8 | 5.8 | 1584.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against anthrax lethal factor metalloprotease | 16392787 |
| Lethal factor | IC50 | = | 1584.89 | nM | 5.8 | Inhibitory activity against anthrax lethal factor metalloprotease | 16392787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392787 | 10.1021/jm050892j | Lethal factor | 2 |
Data from ChEMBL 36 via Core Engine