## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Murine cytomegalovirus (strain Smith) infected in compound pretreated mouse NIH 3T3 cells assessed as inhibition of viral replication
- Assay organism: Murine cytomegalovirus (strain Smith)
- Assay cell type: NIH3T3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## 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]3[C@@H](O)[C@H](n4ccc(N)nc4=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](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](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](n4ccc(N)nc4=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](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](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](n4ccc(N)nc4=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]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]3CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1255956
- Molecule type: Small molecule
- Molecular weight: 7954.36
- Heavy atoms: 499
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 170
- TPSA: 2932.83
- LogP: -17.92
- Rotatable bonds: 142
- Ring count: 54
- Aromatic rings: 30
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- 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]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]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]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: CHEMBL1255955
- Molecule type: Small molecule
- Molecular weight: 7954.36
- Heavy atoms: 499
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 170
- TPSA: 2932.83
- LogP: -17.92
- Rotatable bonds: 142
- Ring count: 54
- Aromatic rings: 30
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.3