Compound Detail
CHEMBL3218394
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CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCn2cc(CCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]3NC(C)=O)[C@H](O)CO)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL3218394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRRIEOQUEJVUFM-BVXSRWBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
970.0
MW (Da)
-4.11
ALogP
19
HBA
16
HBD
463.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza B virus CHEMBL613129 | EC50 | 9.49 | 9.49 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza B virus | EC50 | = | 0.32 | nM | 9.49 | Antiviral activity against Influenza B virus (B/Harbin/07/94) infected in MDCK c... | - |
| NON-PROTEIN TARGET | EC50 | = | 0.73 | nM | 9.14 | Antiviral activity against Influenza A virus (A/Sydney/5/1997(H3N2)) infected in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20300F | Influenza B virus | 3 |
| - | 10.1039/C2MD20300F | Unchecked | 2 |
| - | 10.1039/C2MD20300F | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine