jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HK-2 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HK-2
- Target name: HK-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(CN2CCN(C)CC2)c(OC)c(C(=O)c2ccccc2)c2c1CC1CC/C(C)=C/CC(C)(C)/C=C/CC1(C)O2
- Properties:
- ChEMBL ID: CHEMBL5567470
- Molecular weight: 586.82
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 51.24
- LogP: 7.09
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CC12C[C@H]3[C@@H](CC1Cc1c(O)c(C(=O)c4ccccc4)c(O)c(C=O)c1O2)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL5576027
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by manual patch clamp assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
- Properties:
- ChEMBL ID: CHEMBL3828074
- Preferred name: ZIRITAXESTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 588.71
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 104.24
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4063869
- Molecule type: Small molecule
- Molecular weight: 548.69
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.21
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged BTK (unknown origin) after 1.5 hrs by HTRF analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 425; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
- Properties:
- ChEMBL ID: CHEMBL4297674
- Preferred name: BRANEBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 370.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.22
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3nc(N)nc(N4CCCCC4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL451487
- Molecule type: Small molecule
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.05
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CCOCC1CNc2nc(N)nc(N)c2N1
- Properties:
- ChEMBL ID: CHEMBL101405
- Molecule type: Small molecule
- Molecular weight: 224.27
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.11
- LogP: -0.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=N)/C=C(\N)C(=O)Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
- Properties:
- ChEMBL ID: CHEMBL5976999
- Molecular weight: 328.42
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 100.23
- LogP: 1.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.4; units nM; pChEMBL 7.84; comment 689318

## Query Molecule B
- Canonical SMILES: N=C(/C(Cl)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5975453
- Molecular weight: 360.85
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 100.23
- LogP: 2.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C)
- Assay organism: Pseudomonas aeruginosa
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacter cloacae

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL607280
- Molecule type: Small molecule
- Molecular weight: 292.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.22
- LogP: 0.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL355579
- Molecule type: Small molecule
- Molecular weight: 330.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.28
- LogP: -3.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cow milk xanthine oxidase
- Assay organism: Bos taurus
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL63354
- Preferred name: AMENTOFLAVONE
- Molecule type: Small molecule
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 181.8
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35300; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL243664
- Preferred name: ACACETIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R mutant incubated for 72 hrs in presence of 1 ug/ml cetuximab by Cell Titer-Glo assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL5188399
- Molecular weight: 769.81
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 178.64
- LogP: 7.63
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase TAO3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 104; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antischistosomal activity against adult male Schistosoma mansoni BH derived from infected Swiss mouse assessed as reduction in motility measured immediately after treatment by automated image-based analysis
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL490
- Preferred name: PAROXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 329.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23500; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL976
- Preferred name: PRAZIQUANTEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)nc1
- Properties:
- ChEMBL ID: CHEMBL3099281
- Molecule type: Small molecule
- Molecular weight: 173.2
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.07
- LogP: -0.69
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 253; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL78755
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 135.43
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase pim-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1CNCCN(c2cccc(-n3ncc4cnc(-c5cncc(C6COC6)c5)cc43)n2)C1
- Properties:
- ChEMBL ID: CHEMBL3908853
- Molecule type: Small molecule
- Molecular weight: 443.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 101.22
- LogP: 1.76
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.41; units nM; pChEMBL 9.39; comment 434306

## Query Molecule B
- Canonical SMILES: Nc1nccc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1
- Properties:
- ChEMBL ID: CHEMBL3793267
- Molecule type: Small molecule
- Molecular weight: 419.4
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.7
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor; - = low efficacy or a functional efficacy <20%
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL8359
- Molecule type: Small molecule
- Molecular weight: 387.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 6.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL8131
- Molecule type: Small molecule
- Molecular weight: 423.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 7.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate at 100 uM after 10 mins by fluorescence assay
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(OC(C)/C(C)=N/NC(N)=S)cc1
- Properties:
- ChEMBL ID: CHEMBL3121898
- Molecule type: Small molecule
- Molecular weight: 294.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.74
- LogP: 1.62
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## 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: C/C(=N\NC(N)=S)C(C)Oc1ccccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3121908
- Molecule type: Small molecule
- Molecular weight: 313.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.64
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tick-borne encephalitis virus
- Target type: ORGANISM
- Target organism: Tick-borne encephalitis virus

## Reference Molecule A
- Canonical SMILES: C=CCC#CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3792626
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## 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: CC1(C)[C@H]2CC=C(CNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL4070618
- Molecule type: Small molecule
- Molecular weight: 401.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.84
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0