Compound Detail
CHEMBL223485
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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL223485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGTXHHZRNMTLHL-ADPPZMDZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.3
MW (Da)
1.29
ALogP
5
HBA
1
HBD
109.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cowpox virus CHEMBL612672 | EC50 | 7.0 | 6.91 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 100.0 | nM | 7.0 | Antiviral activity against CDV-resistant cowpox virus by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against cowpox virus by CPE assay | 17335190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335190 | 10.1021/jm061484y | Cowpox virus | 2 |
| 17335190 | 10.1021/jm061484y | Vaccinia virus | 1 |
| 17335190 | 10.1021/jm061484y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine