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: Inhibition of human recombinant topoisomerase 2alpha-mediated pBR322 DNA cleavage after 30 mins
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCNC1CC1NCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL459029
- Molecule type: Small molecule
- Molecular weight: 636.62
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 185.1
- LogP: 3.8
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.1

## 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: O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCNCCNCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL445737
- Molecule type: Small molecule
- Molecular weight: 624.61
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 185.1
- LogP: 3.66
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of human PPARdelta-mediated PDK4 gene expression in human skeletal muscle
- Assay organism: Homo sapiens
- Assay tissue: Muscle tissue
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL1760005
- Molecule type: Small molecule
- Molecular weight: 600.06
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.14
- LogP: 7.37
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
- Properties:
- ChEMBL ID: CHEMBL1760428
- Molecule type: Small molecule
- Molecular weight: 584.06
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 7.49
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Phosphoglycerate mutase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL175336
- Preferred name: Alizarin Red S
- Molecule type: Small molecule
- Molecular weight: 342.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.8
- LogP: -2.22
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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)NS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4437774
- Molecule type: Unknown
- Molecular weight: 361.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.77
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL198159
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL334773
- Preferred name: DIARYLPROPIONITRILE
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as Cu2+ complex formation by Job's method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2402160
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75.96
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.47

## 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: COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2402067
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]DOI from human 5HT2A
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL380763
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.85
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat H9c2 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(C2ON=C(c3ccc4c(c3)OCO4)O2)nc1
- Properties:
- ChEMBL ID: CHEMBL1828929
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.17
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: c1ccc(C2=NOC(c3ccc4c(c3)OCO4)O2)nc1
- Properties:
- ChEMBL ID: CHEMBL1828936
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.17
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4076125
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## 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 50190; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4101445
- Molecule type: Small molecule
- Molecular weight: 521.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 7.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM5A in human PC9 cells assessed as reduction in demethylation of H3K4me3 after 120 hrs by AlphaLisa assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL3785443
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.77
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
- Properties:
- ChEMBL ID: CHEMBL3785583
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.77
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
- Assay organism: Homo sapiens
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
- Properties:
- ChEMBL ID: CHEMBL101676
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 92.5; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: O=C1Cc2ccccc2N1C1CCN(C2CCCC3CCCCC32)CC1
- Properties:
- ChEMBL ID: CHEMBL320182
- Molecule type: Small molecule
- Molecular weight: 352.52
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
- Assay organism: Mus musculus
- Target name: Proteasome subunit beta type-5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4443505
- Molecule type: Unknown
- Molecular weight: 570.69
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.6
- LogP: 0.9
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## 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 694; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1ccc(CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CN2CCCCCC2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4452892
- Molecule type: Unknown
- Molecular weight: 632.85
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.14
- LogP: 3.9
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA13 assessed as intrinsic dissociation constant by thermal shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
- Properties:
- ChEMBL ID: CHEMBL4439634
- Molecule type: Unknown
- Molecular weight: 331.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.75
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4439909
- Molecule type: Unknown
- Molecular weight: 312.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 117.77
- LogP: 0.39
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OCCC[C@H]1C)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1
- Properties:
- ChEMBL ID: CHEMBL287350
- Molecule type: Small molecule
- Molecular weight: 549.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.6
- LogP: 3.46
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COC1C(=O)C(C)CC\C=C/C=C\C=C(\C)C(NS(=O)(=O)CCCS(=O)(=O)O)C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N(C)C(C)C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](OC3CC3)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)C1O
- Properties:
- ChEMBL ID: CHEMBL5819479
- Molecular weight: 1085.39
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 275.74
- LogP: 5.14
- Rotatable bonds: 13
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LOXIMVI cells assessed as cell growth at 1 x 10'-5 M
- Assay organism: Homo sapiens
- Assay cell type: LOX IMVI
- Target name: LOX IMVI
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3586272
- Molecule type: Small molecule
- Molecular weight: 732.74
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.16
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## 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: CCCCCCCCC(=O)Nc1ccc(C[C@H]2C(=O)OC3c4cc(C)cc(O)c4C4=C(C(=O)c5c(O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)cccc5C4=O)N32)cc1
- Properties:
- ChEMBL ID: CHEMBL3586271
- Molecule type: Small molecule
- Molecular weight: 738.83
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 171.93
- LogP: 5.9
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity against human peripheral blood T cells assessed as inhibition of PMA and anti-CD28 monoclonal antibody-costimulated IL2 secretion at 100 ug/ml by ELISA
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: T-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL463096
- Molecule type: Small molecule
- Molecular weight: 404.37
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 175.37
- LogP: -3.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.2

## 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: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL504969
- Preferred name: GENIPIN GENTIOBIOSIDE
- Molecule type: Small molecule
- Molecular weight: 550.51
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 234.29
- LogP: -4.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1