jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Respiratory syncytial virus
- Assay organism: Respiratory syncytial virus
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: C[C@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2397388
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## 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: C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2397387
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N(C)C1Nc3ccccc3C1=C2
- Properties:
- ChEMBL ID: CHEMBL118915
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 3.44
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cn1c2nc3ccccc3c-2cc2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL118916
- Molecule type: Small molecule
- Molecular weight: 266.73
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.48
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of alpha tubulin acetylation in human T24 cells after 3 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL493347
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.18
- LogP: 2.1
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)CCCCCNS(N)(=O)=O)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL515295
- Molecule type: Small molecule
- Molecular weight: 366.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 123.41
- LogP: 1.54
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Dengue virus 1 MY97-10245 infected in human A549 cells assessed as reduction in DENV envelope protein level up to 50 uM after 48 hrs
- Assay organism: dengue virus type 1
- Assay cell type: A549
- Target name: dengue virus type 1
- Target type: ORGANISM
- Target organism: dengue virus type 1

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1
- Properties:
- ChEMBL ID: CHEMBL3808396
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.7
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## 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: COc1cc(C)c(C(=O)O)cc1-c1ccc(C#CCO)s1
- Properties:
- ChEMBL ID: CHEMBL3809892
- Molecule type: Small molecule
- Molecular weight: 302.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in MDCK cells assessed as reduction in viral titer preincubated with cells for 1 hr followed by viral inoculation and measured after 48 hrs by hemagglutination test
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL4277048
- Molecule type: Small molecule
- Molecular weight: 308.47
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC(N)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL959
- Preferred name: RIMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.31
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
- Assay organism: Cavia porcellus
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCn1cnc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL26455
- Molecule type: Small molecule
- Molecular weight: 222.25
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL278332
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: 0.72
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4cncc(C5CC5)n4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL3932201
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.52
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.25; units nM; pChEMBL 8.37; comment 393070

## Query Molecule B
- Canonical SMILES: CNc1nnc(-c2ccc3[nH]cc(-c4nccc(N5CCC[C@H](N)C5)n4)c3c2)s1
- Properties:
- ChEMBL ID: CHEMBL3946212
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.64
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Alcohol dehydrogenase class-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(O)c(C=O)nn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2071012
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 1.7
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.75

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1n[nH]c(C(=O)OC)c1O
- Properties:
- ChEMBL ID: CHEMBL2071013
- Molecule type: Small molecule
- Molecular weight: 200.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.51
- LogP: -0.31
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCOCc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
- Properties:
- ChEMBL ID: CHEMBL3427724
- Molecule type: Small molecule
- Molecular weight: 367.84
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.2
- LogP: 4.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3890; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1nc2ccncc2n2c(-c3cc(OC(F)(F)F)ccc3Cl)nnc12
- Properties:
- ChEMBL ID: CHEMBL3425536
- Molecule type: Small molecule
- Molecular weight: 379.73
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.2
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Glucocorticoid Eurofins-Panlabs radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5079207
- Molecule type: Unknown
- Molecular weight: 498.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## 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 Inhibition; relation =; value 14; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2048623
- Molecule type: Small molecule
- Molecular weight: 526.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of PTEN mRNA level in BALB/c mouse liver at 100 mg/kg, ip after 72 hrs
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@H]4C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c6N=CNC7N)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@H]6OC[C@]4(COP(O)(=S)O[C@H]4[C@H]7OC[C@]4(CO)O[C@H]7n4cc(C)c(=O)[nH]c4=O)O[C@H]6n4cc(C)c(N)nc4=O)O[C@H]5n4cc(C)c(=O)[nH]c4=O)CO[C@@H]2[C@@H]3O)c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL529226
- Molecule type: Small molecule
- Molecular weight: 4709.77
- Heavy atoms: 299
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 111
- TPSA: 1822.25
- LogP: -15.41
- Rotatable bonds: 80
- Ring count: 37
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.57
- 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]2O[C@@]3(COP(O)(=S)O[C@H]4[C@H]5O[C@@H](C)[C@]4(COP(O)(=S)O[C@H]4C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c6N=CNC7N)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]4COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n6ccc(N)nc6=O)O[C@@H]4COP(O)(=S)O[C@H]4[C@H]6O[C@@H](C)[C@]4(COP(O)(=S)O[C@H]4[C@H]7O[C@@H](C)[C@]4(COP(=O)(O)O)O[C@H]7n4ccc(=O)[nH]c4=O)O[C@H]6n4cc(C)c(N)nc4=O)O[C@H]5n4ccc(=O)[nH]c4=O)[C@H](C)O[C@@H]2[C@@H]3O)c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL530566
- Molecule type: Small molecule
- Molecular weight: 4817.8
- Heavy atoms: 305
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 112
- TPSA: 1868.78
- LogP: -14.35
- Rotatable bonds: 82
- Ring count: 37
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Penicillium decumbens alpha-L-rhamnosidase using p-nitrophenyl-glycoside as substrate by spectrophotometric method
- Assay organism: Penicillium decumbens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3cc(Cl)cc(Cl)c3)N12
- Properties:
- ChEMBL ID: CHEMBL3938029
- Molecule type: Small molecule
- Molecular weight: 363.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.29
- LogP: 1.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3cccc(Cl)c3)N12
- Properties:
- ChEMBL ID: CHEMBL3948188
- Molecule type: Small molecule
- Molecular weight: 328.82
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.29
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus serine protease, NS3/NS4A
- Target type: PROTEIN COMPLEX
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL285686
- Molecule type: Small molecule
- Molecular weight: 781.91
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 197.07
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL286124
- Molecule type: Small molecule
- Molecular weight: 760.89
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 209.1
- LogP: 1.67
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: KEAP1/NRF2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1[C@H]2O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CO3
- Properties:
- ChEMBL ID: CHEMBL5426607
- Molecular weight: 599.03
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 153.26
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.15

## 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: O=C(/C=C/CCl)O[C@@H]1COC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4171732
- Molecule type: Small molecule
- Molecular weight: 204.61
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1