Compound Detail
CHEMBL4867320
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CCCCCCCCCCOc1ccc2c(c1)N(C)c1nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc1O2
Basic Information
| ChEMBL ID | CHEMBL4867320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REYKPBYVZIUQHA-TUACAJSNSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.28
ALogP
9
HBA
2
HBD
106.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Powassan virus CHEMBL4888473 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 6.15 | 6.15 | 710.0 | 1 |
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.97 | 4.895 | 10700.0 | 2 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Powassan virus | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against Powassan virus infected in pig PEK cells assessed as ... | 33894564 |
| Chikungunya virus | EC50 | = | 710.0 | nM | 6.15 | Antiviral activity against Chikungunya virus infected in African green monkey Ve... | 33894564 |
| Tick-borne encephalitis virus | EC50 | = | 5400.0 | nM | 5.27 | Antiviral activity against Tick-borne encephalitis virus infected in pig PEK cel... | 33894564 |
| Human alphaherpesvirus 3 | EC50 | = | 10700.0 | nM | 4.97 | Antiviral activity against thymidine kinase positive Varicella zoster virus | 33894564 |
| Human alphaherpesvirus 3 | EC50 | = | 15100.0 | nM | 4.82 | Antiviral activity against thymidine kinase deficient Varicella zoster virus | 33894564 |
| Human betaherpesvirus 5 | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against Human cytomegalovirus Davis | 33894564 |
| Influenza A virus | EC50 | = | 23000.0 | nM | 4.64 | 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