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: Antiproliferative activity against human LNCAP cells assessed as reduction in cell viability measured after 6 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
- Properties:
- ChEMBL ID: CHEMBL5200697
- Molecular weight: 457.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 5.19
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 466; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](NC(=O)c3cccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cncn3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5190728
- Molecular weight: 443.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 1, 10-phenanthroline-induced HIF1beta protein accumulation in human T47D cells at 3 uM after 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@@H]4C[C@H]([C@@H]5OC5(C)C)OC4O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1910871
- Preferred name: SKIMMIAREPIN A
- Molecule type: Small molecule
- Molecular weight: 572.83
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 6.26
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.3

## 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: CC(C)=CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@@H]5[C@@H]4C[C@H]([C@@H]5OC5(C)C)OC4O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1910872
- Preferred name: SKIMMIAREPIN C
- Molecule type: Small molecule
- Molecular weight: 570.81
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 6.18
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse PPARgamma expressed in african green monkey CV1 cells by Gal4 transactivation assay
- Assay organism: Mus musculus
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL434063
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.76
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1017
- Preferred name: TELMISARTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 514.63
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 7.26
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b Con1 expressing NS3 protease infected in human Huh-7 cells assessed as reduction in viral RNA replication after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4072334
- Molecule type: Small molecule
- Molecular weight: 593.96
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 2.72
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 819; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4093100
- Molecule type: Small molecule
- Molecular weight: 559.94
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 2.32
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against avian c-Src tyrosine kinase was determined.
- Assay organism: Aves
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL104071
- Molecule type: Small molecule
- Molecular weight: 552.51
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.63
- LogP: 5.67
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
- Properties:
- ChEMBL ID: CHEMBL301612
- Molecule type: Small molecule
- Molecular weight: 397.27
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 5.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Thioredoxin reductase 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4082453
- Molecule type: Small molecule
- Molecular weight: 471.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.53
- LogP: 3.78
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## 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: Cc1cccc(C(C(=O)NC2CCCCC2)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4791226
- Molecule type: Unknown
- Molecular weight: 480.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 4.54
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O
- Properties:
- ChEMBL ID: CHEMBL3218977
- Molecule type: Small molecule
- Molecular weight: 529.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.23
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3218976
- Molecule type: Small molecule
- Molecular weight: 529.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.23
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation at 1 uM after 20 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3218424
- Molecule type: Small molecule
- Molecular weight: 299.53
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## 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: COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL3219502
- Molecule type: Small molecule
- Molecular weight: 411.7
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.5
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OC(C)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1090226
- Molecule type: Small molecule
- Molecular weight: 298.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.66
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.62

## 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: CCCC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1093222
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CHO/TCRAct/PDL1 cells assessed as restoration of T cell activation measured for 6 hrs by luminescence based immune checkpoint blockade assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1C
- Properties:
- ChEMBL ID: CHEMBL5398278
- Molecular weight: 568.68
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 148.5
- LogP: 3.43
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1c(NC(=O)c2ccc(CNC(CO)(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
- Properties:
- ChEMBL ID: CHEMBL5597858
- Molecular weight: 492.58
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 127.18
- LogP: 1.94
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of glucose excursions in C57Bl/6j lean mouse at 3 mg/kg, po measured after 45 mins by oral glucose tolerance test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccsc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1651766
- Molecule type: Small molecule
- Molecular weight: 365.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.94
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL2023067
- Molecule type: Small molecule
- Molecular weight: 427.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.73
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human KMS-11 cells assessed as reduction in cell viability at 0.1 to 100 uM incubated for 48 hrs by cell-titer-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: KMS-11
- Target name: KMS-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc2c(c1)CCC/C2=N\Nc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4794734
- Molecule type: Unknown
- Molecular weight: 294.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## 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: c1cnc2c(c1)CC/C2=N\Nc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4785055
- Molecule type: Unknown
- Molecular weight: 280.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: PC-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL505398
- Preferred name: VISCOSIN
- Molecule type: Small molecule
- Molecular weight: 1126.4
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 386.19
- LogP: 0.1
- Rotatable bonds: 27
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.04

## 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: C/C(=C1/C(=O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
- Properties:
- ChEMBL ID: CHEMBL4464868
- Molecule type: Unknown
- Molecular weight: 484.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.89
- LogP: 2.63
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of testosterone propionate-induced castrated Wistar rat benign prostatic hyperplasia model assessed as decrease in epithelial protrusions at 10 mg/kg, iv by histochemistry
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)N(C(=O)C1CSCN1C(=O)C1CCC(=O)N1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1778071
- Molecule type: Small molecule
- Molecular weight: 598.81
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.89
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1