## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HNF4alpha mRNA expression in human HepG2 cells after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Hepatocyte nuclear factor 4-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(CC(=O)NCCN(CCN)CCN)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]6[C@@H](O)[C@H](n7ccc(=O)[nH]c7=O)O[C@@H]6COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)O[C@@H]7[C@H](O)[C@@H](COP(=O)(O)O[C@H]8[C@@H](O)[C@H](n9ccc(=O)[nH]c9=O)O[C@@H]8COP(=O)(O)O[C@@H]8[C@H](O)[C@@H](COP(=O)(O)O[C@H]9[C@@H](O)[C@H](n%10ccc(N)nc%10=O)O[C@@H]9COP(=O)(O)O[C@@H]9[C@H](O)[C@@H](COP(=O)(O)O[C@H]%10[C@@H](O)[C@H](n%11ccc(=O)[nH]c%11=O)O[C@@H]%10COP(=O)(O)O[C@@H]%10[C@H](O)[C@@H](COP(=O)(O)O[C@H]%11[C@@H](O)[C@H](n%12cnc%13c(N)ncnc%13%12)O[C@@H]%11COP(=O)(O)O[C@H]%11[C@@H](O)[C@H](n%12ccc(N)nc%12=O)O[C@@H]%11COP(=O)(O)O[C@@H]%11[C@H](O)[C@@H](COP(=O)(O)O[C@H]%12[C@@H](O)[C@H](n%13cnc%14c(=O)[nH]c(N)nc%14%13)O[C@@H]%12COP(=O)(O)O)O[C@H]%11n%11cnc%12c(=O)[nH]c(N)nc%12%11)O[C@H]%10n%10cnc%11c(=O)[nH]c(N)nc%11%10)O[C@H]9n9cnc%10c(=O)[nH]c(N)nc%109)O[C@H]8n8cnc9c(=O)[nH]c(N)nc98)O[C@H]7n7cnc8c(=O)[nH]c(N)nc87)O[C@H]6n6cnc7c(=O)[nH]c(N)nc76)O[C@H]5n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3n3cnc4c(N)ncnc43)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1642195
- Molecule type: Small molecule
- Molecular weight: 7056.39
- Heavy atoms: 468
- Hydrogen bond donors: 75
- Hydrogen bond acceptors: 178
- TPSA: 3406.59
- LogP: -30.43
- Rotatable bonds: 133
- Ring count: 55
- Aromatic rings: 34
- Formal charge: 0
- Fraction Csp3: 0.54
- 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](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(CC(=O)NCCN(CCN)CCN)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=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](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(N)nc5=O)O[C@@H]4COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]5COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6ccc(=O)[nH]c6=O)O[C@@H]5COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]6[C@@H](O)[C@H](n7ccc(=O)[nH]c7=O)O[C@@H]6COP(=O)(O)O[C@H]6[C@@H](O)[C@H](n7ccc(=O)[nH]c7=O)O[C@@H]6COP(=O)(O)O)O[C@H]5n5cnc6c(=O)[nH]c(N)nc65)O[C@H]4n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1642194
- Molecule type: Small molecule
- Molecular weight: 6793.2
- Heavy atoms: 448
- Hydrogen bond donors: 69
- Hydrogen bond acceptors: 170
- TPSA: 3219.75
- LogP: -30.56
- Rotatable bonds: 133
- Ring count: 48
- Aromatic rings: 27
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1