## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against 0.1 uM compound pretreated Human cytomegalovirus AD169 infected in HELF assessed as reduction in viral titer 37 degC
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(O)(O)=S)[C@@H](COP(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](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]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]3[C@@H](O)[C@H](n4cnc5c(=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]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](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]3[C@@H](O)[C@H](n4cnc5c(=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]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: CHEMBL1255953
- Molecule type: Small molecule
- Molecular weight: 6952.55
- Heavy atoms: 436
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 149
- TPSA: 2569.53
- LogP: -16.04
- Rotatable bonds: 124
- Ring count: 47
- Aromatic rings: 26
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(O)=S)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)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]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1255951
- Molecule type: Small molecule
- Molecular weight: 6800.55
- Heavy atoms: 444
- Hydrogen bond donors: 73
- Hydrogen bond acceptors: 171
- TPSA: 3172.04
- LogP: -26.58
- Rotatable bonds: 118
- Ring count: 55
- Aromatic rings: 35
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0