## 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 increase in serum IL12 level at 1 mg/kg, sc after 2 hrs by ELISA
- 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]2C[C@H](O[C@@H]3C[C@@H](O)C[C@@H](OP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5ccc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)C3)[C@@H](COP(=O)(S)O[C@H]3[C@@H](O)[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](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[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]3[C@@H](O)[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]3[C@@H](O)[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]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1096679
- Molecule type: Small molecule
- Molecular weight: 7217.9
- Heavy atoms: 455
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 153
- TPSA: 2537.31
- LogP: 3.37
- Rotatable bonds: 130
- Ring count: 49
- Aromatic rings: 26
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](OCCn3c(=O)n(CCO)c(=O)n(CCOP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5ccc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4COP(=O)(S)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(S)O[C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)c3=O)[C@@H](COP(=O)(S)O[C@H]3[C@@H](O)[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](n4ccc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(S)O[C@H]3[C@@H](O)[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]3[C@@H](O)[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]3[C@@H](O)[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]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1096680
- Molecule type: Small molecule
- Molecular weight: 7346.98
- Heavy atoms: 464
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 156
- TPSA: 2603.31
- LogP: 0.27
- Rotatable bonds: 136
- Ring count: 49
- Aromatic rings: 27
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1