Compound Detail
CHEMBL4473618
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CC(=O)N[C@@H]1[C@H]([C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL4473618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJPDQTNJLJSZEX-SSSGMYDJSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
2947.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Kd 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 8.3667 | 1.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 8.82 | 8.82 | 1.5 | 1 |
| Neuraminidase CHEMBL2046263 | Kd | 8.59 | 8.59 | 2.6 | 1 |
| Neuraminidase CHEMBL2046263 | IC50 | 7.96 | 7.96 | 10.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant Influenza A virus (A/Anhui/1/2013(H7N9)) Neuraminidase... | 27341624 |
| Unchecked | Kd | = | 1.5 | nM | 8.82 | Binding affinity to recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neurami... | 27341624 |
| Neuraminidase | Kd | = | 2.6 | nM | 8.59 | Binding affinity to zanamivir/oseltamivir resistant recombinant Influenza A viru... | 27341624 |
| Unchecked | IC50 | = | 3.8 | nM | 8.42 | Inhibition of recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase... | 27341624 |
| Neuraminidase | IC50 | = | 10.9 | nM | 7.96 | Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/M... | 27341624 |
| Unchecked | IC50 | = | 21.0 | nM | 7.68 | Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/S... | 27341624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27341624 | 10.1021/acs.jmedchem.6b00537 | Unchecked | 6 |
| 27341624 | 10.1021/acs.jmedchem.6b00537 | Neuraminidase | 4 |
| 27341624 | 10.1021/acs.jmedchem.6b00537 | No relevant target | 1 |
| 27341624 | 10.1021/acs.jmedchem.6b00537 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine