Compound Detail
CHEMBL113930
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Basic Information
| ChEMBL ID | CHEMBL113930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUWQDAAGBYCHDS-YFKPBYRVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
289.2
MW (Da)
-1.12
ALogP
8
HBA
4
HBD
156.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Cowpox virus CHEMBL612672 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Monkeypox virus CHEMBL613120 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | IC50 | = | 12500.0 | nM | 4.9 | Inhibitory concentration required against vaccinia virus in Vero cell culture | 15149706 |
| Cowpox virus | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration required against Cowpox virus in Vero cell culture | 15149706 |
| Monkeypox virus | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory concentration required against Monkeypox virus in Vero cell culture | 15149706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149706 | 10.1016/j.bmcl.2003.12.107 | Vaccinia virus | 1 |
| 15149706 | 10.1016/j.bmcl.2003.12.107 | Monkeypox virus | 1 |
| 15149706 | 10.1016/j.bmcl.2003.12.107 | Cowpox virus | 1 |
| 15149706 | 10.1016/j.bmcl.2003.12.107 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine