## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antisense activity in human A549 cells assessed as down regulation of p53 protein at 1 uM incubated for 8 hrs in serum-free medium followed by 24 hrs incubation in serum-containing medium by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2018416
- Molecule type: Unknown
- Molecular weight: 7692.99
- Heavy atoms: 491
- Hydrogen bond donors: 56
- Hydrogen bond acceptors: 156
- TPSA: 2693.54
- LogP: -3.91
- Rotatable bonds: 163
- Ring count: 45
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2O)C1=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2018414
- Molecule type: Unknown
- Molecular weight: 7871.15
- Heavy atoms: 505
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 158
- TPSA: 2760.02
- LogP: -4.76
- Rotatable bonds: 169
- Ring count: 46
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0