## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR9 in mouse J774 cells assessed as of NF-kappaB activation
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: Toll-like receptor 9
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@@H](COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@@H]2C[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1162250
- Molecule type: Small molecule
- Molecular weight: 5724.75
- Heavy atoms: 361
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 123
- TPSA: 1951.83
- LogP: 8.42
- Rotatable bonds: 106
- Ring count: 40
- Aromatic rings: 22
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@@H](COP(=O)(S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@@H]2C[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1162248
- Molecule type: Small molecule
- Molecular weight: 5763.78
- Heavy atoms: 364
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 123
- TPSA: 1967.62
- LogP: 8.9
- Rotatable bonds: 106
- Ring count: 41
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0