## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human galectin 3 binding to human A549 cells incubated for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCCOCCOCCn2cc(CCC(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H]4NC(C)=O)nn3)O[C@@H]9CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]4NC(C)=O)nn3)O[C@@H]8CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]4NC(C)=O)nn3)O[C@@H]7CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]4NC(C)=O)nn3)O[C@@H]6CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]4NC(C)=O)nn3)O[C@@H]5CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5409327
- Molecular weight: 5472.36
- Heavy atoms: 378
- Hydrogen bond donors: 70
- Hydrogen bond acceptors: 140
- TPSA: 2272.13
- LogP: -49.07
- Rotatable bonds: 140
- Ring count: 42
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10500; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCCOCCOCCn2cc(CCC(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]9CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]8CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]7CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]6CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]5CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5426908
- Molecular weight: 4337.37
- Heavy atoms: 301
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 105
- TPSA: 1718.08
- LogP: -33.84
- Rotatable bonds: 119
- Ring count: 35
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.82