## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in C57BL/6 mouse assessed as induction of KC level in serum at 2 mg/kg, sc after 2 hrs by Luminex multiplex assay
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(S)O[C@@H]3C[C@@H](n4ccc(N)nc4=O)O[C@H]3CO)[C@@H](OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1162243
- Molecule type: Small molecule
- Molecular weight: 5720.72
- Heavy atoms: 361
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 123
- TPSA: 1982.28
- LogP: 8.02
- Rotatable bonds: 104
- Ring count: 41
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.56
- 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: COC1[C@H](n2cc(C)c(N)nc2=O)O[C@H](COP(=O)(S)O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@H]2C[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)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL574899
- Molecule type: Small molecule
- Molecular weight: 5748.77
- Heavy atoms: 363
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 123
- TPSA: 1971.28
- LogP: 8.98
- Rotatable bonds: 105
- Ring count: 41
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0