Compound Detail
CHEMBL4872020
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COc1ccc(C(OCCOCn2cc3c(nc2=O)Nc2ccccc2O3)(c2ccccc2)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4872020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGTQYUJAYYNBQH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
6.09
ALogP
9
HBA
1
HBD
93.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Powassan virus CHEMBL4888473 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Omsk hemorrhagic fever virus CHEMBL4888474 | EC50 | 4.67 | 4.67 | 21400.0 | 1 |
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 14000.0 | nM | 4.85 | Antiviral activity against Influenza A virus (H1N1) infected in MDCK cells asses... | 33894564 |
| Powassan virus | EC50 | = | 21000.0 | nM | 4.68 | Antiviral activity against Powassan virus infected in pig PEK cells assessed as ... | 33894564 |
| Omsk hemorrhagic fever virus | EC50 | = | 21400.0 | nM | 4.67 | Antiviral activity against Omsk hemorrhagic fever virus infected in pig PEK cell... | 33894564 |
| Tick-borne encephalitis virus | EC50 | = | 36000.0 | nM | 4.44 | 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 | 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 | Omsk hemorrhagic fever 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