Compound Detail
CHEMBL4859942
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CCCCCCCCCCOc1ccc2c(c1)Nc1nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc1O2
Basic Information
| ChEMBL ID | CHEMBL4859942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPOSHXBSIQRNCN-WWPVKYPJSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.25
ALogP
9
HBA
3
HBD
115.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 6.17 | 5.495 | 680.0 | 2 |
| Influenza A virus CHEMBL613740 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Powassan virus CHEMBL4888473 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 680.0 | nM | 6.17 | Antiviral activity against thymidine kinase positive Varicella zoster virus | 33894564 |
| Influenza A virus | EC50 | = | 3400.0 | nM | 5.47 | Antiviral activity against Influenza A virus (H1N1) infected in MDCK cells asses... | 33894564 |
| Powassan virus | EC50 | = | 4400.0 | nM | 5.36 | Antiviral activity against Powassan virus infected in pig PEK cells assessed as ... | 33894564 |
| Human betaherpesvirus 5 | EC50 | = | 10400.0 | nM | 4.98 | Antiviral activity against Human cytomegalovirus Davis | 33894564 |
| Human alphaherpesvirus 3 | EC50 | = | 15200.0 | nM | 4.82 | Antiviral activity against thymidine kinase deficient Varicella zoster virus | 33894564 |
| Tick-borne encephalitis virus | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against Tick-borne encephalitis virus infected in pig PEK cel... | 33894564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33894564 | 10.1016/j.ejmech.2021.113467 | ADMET | 4 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Human alphaherpesvirus 3 | 2 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Human betaherpesvirus 5 | 2 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | HEL | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Tick-borne encephalitis virus | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Powassan virus | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Unchecked | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Vero | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Respiratory syncytial virus | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | Influenza A virus | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | HEp-2 | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | MDCK | 1 |
| 33894564 | 10.1016/j.ejmech.2021.113467 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine