## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IR expression in Balb/C mouse liver assessed as upregulation of IR-A transcript at 6 umol/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose by Western blot analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@H](CCCCN)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1085695
- Molecule type: Small molecule
- Molecular weight: 6542.87
- Heavy atoms: 468
- Hydrogen bond donors: 63
- Hydrogen bond acceptors: 123
- TPSA: 2865.19
- LogP: -45.95
- Rotatable bonds: 197
- Ring count: 27
- Aromatic rings: 27
- Formal charge: 0
- Fraction Csp3: 0.49
- 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: COCCO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OCCOC)[C@@H]2O)[C@@H](COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(S)O[C@H]2[C@@H](OCCOC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL1085696
- Molecule type: Small molecule
- Molecular weight: 7488.49
- Heavy atoms: 478
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 174
- TPSA: 2510.37
- LogP: 5.53
- Rotatable bonds: 180
- Ring count: 47
- Aromatic rings: 27
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1