Compound Detail
CHEMBL4876888
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CCCCCCCCCOc1ccc2c(c1)N(C)c1nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc1O2
Basic Information
| ChEMBL ID | CHEMBL4876888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBOCCAGUYNDFDO-WWPVKYPJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.89
ALogP
9
HBA
2
HBD
106.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Powassan virus CHEMBL4888473 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 5.6 | 5.6 | 2530.0 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Powassan virus | EC50 | = | 2400.0 | nM | 5.62 | Antiviral activity against Powassan virus infected in pig PEK cells assessed as ... | 33894564 |
| Tick-borne encephalitis virus | EC50 | = | 2530.0 | nM | 5.6 | Antiviral activity against Tick-borne encephalitis virus infected in pig PEK cel... | 33894564 |
| Chikungunya virus | EC50 | = | 6300.0 | nM | 5.2 | Antiviral activity against Chikungunya virus infected in African green monkey Ve... | 33894564 |
| Influenza A virus | EC50 | = | 35000.0 | nM | 4.46 | Antiviral activity against Influenza A virus (H1N1) infected in MDCK cells asses... | 33894564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33894564 | 10.1016/j.ejmech.2021.113467 | ADMET | 3 |
| 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 | Chikungunya virus | 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