## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus A/WSN/33(H1N1) infected in MDCK cells assessed as inhibition of viral-induced cytopathic effect incubated for 48 hrs by microscopic analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OCc2cn(CCOCCOCCOCCNC(=O)c3cc(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c3)nn2)c(OCc2cn(CCOCCOCCOCCNC(=O)c3cc(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c3)nn2)c(OCc2cn(CCOCCOCCOCCNC(=O)c3cc(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c(OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL5633130
- Molecular weight: 7664.4
- Heavy atoms: 550
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 95
- TPSA: 1369.13
- LogP: 62.89
- Rotatable bonds: 193
- Ring count: 61
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47100; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCOCCOCCOCCn3cc(COc4cc(C(=O)NCCOCCOCCOCCn5cc(COc6cc(OCc7cn(CCOCCOCCOCCNC(=O)c8cc(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c8)nn7)cc(OCc7cn(CCOCCOCCOCCNC(=O)c8cc(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c(OCc9cn(CCOCCOCCOCCNC(=O)[C@]%10%11CCC(C)(C)C[C@H]%10C%10=CC[C@@H]%12[C@@]%13(C)CC[C@H](O)C(C)(C)[C@@H]%13CC[C@@]%12(C)[C@]%10(C)CC%11)nn9)c8)nn7)c6)nn5)cc(OCc5cn(CCOCCOCCOCCNC(=O)[C@]67CCC(C)(C)C[C@H]6C6=CC[C@@H]8[C@@]9(C)CC[C@H](O)C(C)(C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)nn5)c4OCc4cn(CCOCCOCCOCCNC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)nn4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5631677
- Molecular weight: 7606.36
- Heavy atoms: 546
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 93
- TPSA: 1342.83
- LogP: 63.1
- Rotatable bonds: 192
- Ring count: 61
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.28