## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of sensor loaded biotinylated-LAMP1 binding to Influenza A virus (A/Bilthoven/1761/1976(H3N2)) H3 hemagglutinin expressed in Influenza virus VI75 at 3 uM in presence of NA inhibitor oseltamivir carboxylate by biolayer interferometric analysis
- Assay organism: Influenza A virus (A/Bilthoven/1761/1976(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](n4cc(-c5ccc(-c6cn(CCCC(=O)Nc7cccc(-c8cc(-c9cccc(NC(=O)CCCn%10cc(-c%11ccc(-c%12cn([C@@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@@H](O[C@@H]%16O[C@H](CO[C@]%17(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%17)[C@H](O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15NC(C)=O)[C@H]%14O)[C@H](O)[C@H]%13O)nn%12)cc%11)nn%10)c9)cc(-c9cccc(NC(=O)CCCn%10cc(-c%11ccc(-c%12cn([C@@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@@H](O[C@@H]%16O[C@H](CO[C@]%17(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%17)[C@H](O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15NC(C)=O)[C@H]%14O)[C@H](O)[C@H]%13O)nn%12)cc%11)nn%10)c9)c8)c7)nn6)cc5)nn4)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4450244
- Molecule type: Unknown
- Molecular weight: 3843.69
- Heavy atoms: 271
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 89
- TPSA: 1572.07
- LogP: -21.39
- Rotatable bonds: 74
- Ring count: 27
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCc4cn(CCCC(=O)Nc5cccc(-c6cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO[C@]%13(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%13)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO[C@]%13(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%13)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)c6)c5)nn4)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4468412
- Molecule type: Unknown
- Molecular weight: 3795.58
- Heavy atoms: 264
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 93
- TPSA: 1653.18
- LogP: -28.96
- Rotatable bonds: 81
- Ring count: 22
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1