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: Inhibition of human HDAC1
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)c1ccc(C(F)(F)F)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL95241
- Molecule type: Small molecule
- Molecular weight: 317.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.73
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CC(CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL95510
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against human EV71 infected in African green monkey Vero cells assessed as reduction in cytopathic effect by CCK-8 assay
- Assay organism: Enterovirus A71
- Assay cell type: Vero
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: CC(O)c1cc2c(cc1O)C(=O)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL5273425
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25700; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Schizosaccharomyces pombe
- Target type: ORGANISM
- Target organism: Schizosaccharomyces pombe

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1811992
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.82

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)NCC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1811989
- Molecule type: Small molecule
- Molecular weight: 235.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 1.74
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)cc2c(=O)oc(C3CC(c4ccc(Cl)cc4)=NO3)nc12
- Properties:
- ChEMBL ID: CHEMBL2040869
- Molecule type: Small molecule
- Molecular weight: 375.21
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.69
- LogP: 4.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68800; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)C1CC(c2ccc(Cl)cc2)=NO1
- Properties:
- ChEMBL ID: CHEMBL2042654
- Molecule type: Small molecule
- Molecular weight: 448.35
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of L-type calcium channel expressed in HEK293 cells
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL193
- Preferred name: NIFEDIPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.77
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)Nc2ccnn2C1c1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL481187
- Molecule type: Small molecule
- Molecular weight: 352.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human hepatoma Hepa-G2
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cc(NC(=O)CCCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C
- Properties:
- ChEMBL ID: CHEMBL343337
- Molecule type: Small molecule
- Molecular weight: 621.74
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.62
- LogP: 5
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL321473
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.17
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Carboxylic ester hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2c1ccc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4070661
- Molecule type: Small molecule
- Molecular weight: 340.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 5.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(OC(F)(F)F)cc2)oc2c1ccc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4065755
- Molecule type: Small molecule
- Molecular weight: 356.3
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKC
- Assay organism: Homo sapiens
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL374581
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.33
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 205; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
- Properties:
- ChEMBL ID: CHEMBL357490
- Molecule type: Small molecule
- Molecular weight: 310.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.14
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BRD4 in human MV4-11 cells assessed as reduction in c-Myc expression at 10 to 1000 nM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCC(=O)NO)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4777392
- Molecule type: Unknown
- Molecular weight: 488.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 125.45
- LogP: 4.12
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4742103
- Molecule type: Unknown
- Molecular weight: 583.65
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 131.24
- LogP: 6.09
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
- Assay tissue: Plasma
- Target name: Cholesteryl ester transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC1(C(=O)Nc2ccc(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL314600
- Molecule type: Small molecule
- Molecular weight: 424.05
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 7.33
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.49

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(C)CCC1(C(=O)Nc2cc(C#N)ccc2SC(=O)C(C)(C)C)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL314524
- Molecule type: Small molecule
- Molecular weight: 414.62
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.96
- LogP: 6.55
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human jurkat cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CSSSCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL378770
- Preferred name: DIBENZYL TRISULFIDE
- Molecule type: Small molecule
- Molecular weight: 278.47
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 0
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Fc1ccc(CSSSCc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL215685
- Molecule type: Small molecule
- Molecular weight: 314.45
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 0
- LogP: 5.69
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human T47D cells at 40 nM incubated for 48 hrs by annexin V FITC and propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## 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: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3301610
- Preferred name: ABEMACICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4 (unknown origin) expressed in HEK293 cells co-expressing PM-AKAR3 assessed as increase in cAMP levels by FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2cccc(OC3CCCC3)c2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4099452
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)c2ccc(F)c(OC3CCCC3)c2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4072536
- Molecule type: Small molecule
- Molecular weight: 411.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human OVCAR3 cells incubated for 7 days in absence of 400 U/ml IFNalpha by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4218471
- Molecule type: Small molecule
- Molecular weight: 536.71
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.84
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1
- Properties:
- ChEMBL ID: CHEMBL4206466
- Molecule type: Small molecule
- Molecular weight: 622.75
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 137.83
- LogP: 2.21
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo anti-oxytocic activity was determined.
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3349469
- Molecule type: Small molecule
- Molecular weight: 1154.42
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 385.9
- LogP: -0.41
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 14.79; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3349467
- Molecule type: Small molecule
- Molecular weight: 992.23
- Heavy atoms: 68
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 332.99
- LogP: -0.21
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Gal4-LBD fused RXRgamma (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL110563
- Molecule type: Small molecule
- Molecular weight: 334.21
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4451817
- Molecule type: Unknown
- Molecular weight: 348.24
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.66