Compound Detail
CHEMBL209889
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N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL209889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLLWZKYIOIDJAJ-XIBUKWPUSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
-1.01
ALogP
10
HBA
4
HBD
180.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | EC50 | 6.22 | 5.78 | 600.0 | 2 |
| Cowpox virus CHEMBL612672 | EC50 | 6.1 | 5.45 | 800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against vaccinia virus in HFF cells by cytopathogenic effect ... | 16821766 |
| Cowpox virus | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity against TK+ cowpox virus delta crmA in HFF cells | 16821766 |
| Cowpox virus | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against cowpox virus in HFF cells by plaque reduction assay | 16821766 |
| Vaccinia virus | EC50 | = | 4600.0 | nM | 5.34 | Antiviral activity against vaccinia virus in HFF cells by plaque reduction assay | 16821766 |
| Cowpox virus | EC50 | = | 28000.0 | nM | 4.55 | Antiviral activity against TK- cowpox virus TK:GFP lacZ in HFF cells | 16821766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821766 | 10.1021/jm060404n | Cowpox virus | 3 |
| 16821766 | 10.1021/jm060404n | Vaccinia virus | 2 |
| 16821766 | 10.1021/jm060404n | Thymidine kinase, cytosolic | 1 |
| 16821766 | 10.1021/jm060404n | HFF | 1 |
Data from ChEMBL 36 via Core Engine