jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus NCTC 4163 at 400 ug after 18 hr by disk diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(c4ccccn4)CC3)c2O1
- Properties:
- ChEMBL ID: CHEMBL2259974
- Molecule type: Small molecule
- Molecular weight: 606.15
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.06
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2cccc(O)c2O1
- Properties:
- ChEMBL ID: CHEMBL2259976
- Molecule type: Small molecule
- Molecular weight: 164.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 2.11
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Skin scaling in mice at mid dose 2 with Hypervitaminosis; 0/16
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL35136
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## 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: CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL34292
- Molecule type: Small molecule
- Molecular weight: 328.48
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A549 cells at 10 mM after 8 hrs by flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)CCC(=O)NCCCC[C@H](N)C(N)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL3798301
- Molecule type: Small molecule
- Molecular weight: 575.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 185.7
- LogP: 1.51
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.18

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-mediated sulfhydryl-induced ATP-Pi exchange assessed as inorganic phosphate release at 200 uM
- Assay organism: Spinacia oleracea
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2252931
- Preferred name: Diallate
- Molecule type: Small molecule
- Molecular weight: 270.23
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.76

## 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: CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL31970
- Preferred name: TRIFLURALIN
- Molecule type: Small molecule
- Molecular weight: 335.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 89.52
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(F)cc2)nc(SCc2nc3ccccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL3289349
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42190; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(Br)cc2)nc(SCc2nc3ccccc3[nH]2)n1
- Properties:
- ChEMBL ID: CHEMBL3289351
- Molecule type: Small molecule
- Molecular weight: 426.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CAL27 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CAL-27
- Target name: CAL-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCONC(=O)c1cc(Br)cc(Br)c1)NO
- Properties:
- ChEMBL ID: CHEMBL4639388
- Molecule type: Unknown
- Molecular weight: 424.09
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.94
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3630; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: O=C(CCCCCONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NO
- Properties:
- ChEMBL ID: CHEMBL4638018
- Molecule type: Unknown
- Molecular weight: 402.29
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 3.45
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PANC1 cells assessed as reduction in cell viability measured after 24 hrs under glucose-deprived condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)CC(O)CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/C(C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C(=O)O)[C@H](O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4457022
- Molecule type: Unknown
- Molecular weight: 1205.55
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 377.04
- LogP: 1.8
- Rotatable bonds: 36
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.04

## 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: CCC(=O)C[C@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4538089
- Molecule type: Unknown
- Molecular weight: 1218.63
- Heavy atoms: 86
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 342.98
- LogP: 2.28
- Rotatable bonds: 37
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)o4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL411332
- Molecule type: Small molecule
- Molecular weight: 431.41
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.66
- LogP: -0.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL219413
- Molecule type: Small molecule
- Molecular weight: 451.83
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.66
- LogP: -0.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as nitric oxide radical scavenging activity at 15 ug/ml after 150 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Nc2ccc(C)cc2)sc(C(=O)c2ccc(C)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL243826
- Molecule type: Small molecule
- Molecular weight: 379.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.4
- LogP: 5.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3)c(C(=O)O)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL244466
- Molecule type: Small molecule
- Molecular weight: 401.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 5.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of Nrf2 transcript expression in Spastin Drosophila (Tubulin/Gal4 RNAi DSpast) neurodegenerative model at 10 uM flies raised in compound-enriched food by real-time PCR analysis
- Assay organism: Drosophila
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5405907
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.77
- LogP: 4.21
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## 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: CCCCn1cc(C/C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)\C=C\c2ccc(OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5393851
- Molecular weight: 473.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 5.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7/Dox cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7-DOX
- Target name: MCF7-DOX
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO/N=C1\C(=O)N(CCOCCn2cc(CN3C(=O)/C(=N\OC)c4ccccc43)nn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4536518
- Molecule type: Unknown
- Molecular weight: 503.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 123.74
- LogP: 1.59
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCOCCn1cc(COc2ccc3c(C)cc(=O)oc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4531484
- Molecule type: Unknown
- Molecular weight: 503.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 132.28
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase (unknown origin) assessed as decrease in Abeta42 levels
- Assay organism: Homo sapiens
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C(CCC(F)(F)F)C(CC1C2CC1C2c1ncon1)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5202466
- Molecular weight: 491.92
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: 3.75
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.18; units nM; pChEMBL 9.75

## Query Molecule B
- Canonical SMILES: NC(=O)C(CCC(F)(F)F)C(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5198066
- Molecular weight: 519.9
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: 4.36
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 9.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as inhibition of Fe(II)-induced lipid peroxidation after 30 mins by TBARS assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL47
- Preferred name: ALPHA-TOCOPHEROL
- Molecule type: Small molecule
- Molecular weight: 430.72
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 8.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60330; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCCCC[Te]c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL4638426
- Molecule type: Unknown
- Molecular weight: 504.12
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.43
- LogP: 2.48
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HT1080 cells at >100 uM after 2.5 day by ATP lite assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc3cc(OC)c(OC)c(OC)c3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1094498
- Molecule type: Small molecule
- Molecular weight: 384.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 4.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1094497
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.64
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3310864
- Molecule type: Small molecule
- Molecular weight: 374.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.3
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## 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 EC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Cc1cccc(NNS(=O)(=O)c2ccc(C#N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3310844
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.99
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.47