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 RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
- Assay organism: Bos taurus
- Target name: Retinoid isomerohydrolase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C=C1/C=C(c2cccnc2)CCC1)=C\CN
- Properties:
- ChEMBL ID: CHEMBL4446496
- Molecule type: Unknown
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.84

## 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=C/C1=CCCCC1)=C\C=C\C(C)=C\CN
- Properties:
- ChEMBL ID: CHEMBL4549739
- Molecule type: Unknown
- Molecular weight: 243.39
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aSMase (unknown origin) by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Sphingomyelin phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4451474
- Molecule type: Unknown
- Molecular weight: 494.58
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120.36
- LogP: 5.79
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL323197
- Preferred name: MANGOSTIN
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunopotentiating activity in sheep RBC-immunized BALB/c mouse assessed as B-cell activation by measuring IgM antibody titer in serum at 0 mg/kg, po for 14 days measured on day 7 post dose by hemagglutinination technique
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NOC(COc3ccc4ccc(=O)oc4c3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3908147
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.26
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## 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: COc1ccccc1C1=NOC(COc2ccc3ccc(=O)oc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL3963638
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.26
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=Cc2nc(C)cc3cc(OCCN(C)C)cc(c23)O1
- Properties:
- ChEMBL ID: CHEMBL3287479
- Molecule type: Small molecule
- Molecular weight: 284.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.59
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.86

## 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 10110; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1=Cc2nc(C)cc3cc(OCCOCCO)cc(c23)O1
- Properties:
- ChEMBL ID: CHEMBL3287478
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.81
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RD cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(c1ccc(F)cc1)N1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4748969
- Molecule type: Unknown
- Molecular weight: 579.61
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.3
- LogP: 7.16
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(c1ccc(F)cc1)N1C/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)C1
- Properties:
- ChEMBL ID: CHEMBL4787288
- Molecule type: Unknown
- Molecular weight: 699.71
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 111.22
- LogP: 7.19
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protac activity at CRBN/ERalpha in human MCF7 cells assessed as induction of ERalpha protein degradation incubated for 8 to 22 hrs by immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Protein cereblon/Estrogen receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CCC4(CC3)CCN(CC3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)CC4)nc2)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL4754618
- Molecule type: Unknown
- Molecular weight: 845.08
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 127
- LogP: 7.12
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL4781967
- Molecule type: Unknown
- Molecular weight: 775.97
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 121.01
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLaS3 cells assessed as cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: HeLa S3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C=C/c1c(C)cc(C)c2[n+]1CC(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4637761
- Molecule type: Unknown
- Molecular weight: 258.43
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.61
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CCCC/C=C/c1c(C)cc(C)c2[n+]1CC(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL4644143
- Molecule type: Unknown
- Molecular weight: 256.41
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.5
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside substrate assessed as reduction in p-nitrophenolate formation at 500 uM
- Assay organism: Saccharomyces bayanus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL14193
- Preferred name: 4-HYDROXYBENZALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 122.12
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 1.2
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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: O=Cc1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL254710
- Molecule type: Small molecule
- Molecular weight: 154.12
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 0.62
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of lasR mRNA expression in Pseudomonas aeruginosa PAO1 at 160 ug/ml incubated for 6 hrs by RT-qPCR analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)NCC(C)C
- Properties:
- ChEMBL ID: CHEMBL5505775
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C(C)CNC(=O)/C=C/CCC
- Properties:
- ChEMBL ID: CHEMBL5549976
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 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: Nc1nn(Cc2cc(-c3cccc(C(F)(F)F)c3)no2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
- Properties:
- ChEMBL ID: CHEMBL5176756
- Molecular weight: 509.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.76
- LogP: 6.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Nc1nn(Cc2cc(-c3ccc4ccccc4n3)no2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
- Properties:
- ChEMBL ID: CHEMBL5200046
- Molecular weight: 492.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.65
- LogP: 6.01
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase 2 alpha using supercoiled DNA pBR322 as substrate assessed as DNA relaxation at 100 uM incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5092199
- Molecule type: Unknown
- Molecular weight: 380.83
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- 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: COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5087462
- Molecule type: Unknown
- Molecular weight: 366.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Opioid receptor kappa 1 using [3H]ethylketocyclazocine as radioligand.
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL319536
- Molecule type: Small molecule
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL318723
- Molecule type: Small molecule
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.62
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of swarming motility at 100 uM after 16 hrs
- Assay organism: Pseudomonas aeruginosa PAO1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
- Properties:
- ChEMBL ID: CHEMBL43065
- Preferred name: OXYRESVERATROL
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human T-cell assessed reduction in cell viability at 30 uM after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: T cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(C)C2)OCO4
- Properties:
- ChEMBL ID: CHEMBL487807
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

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

## Query Molecule B
- Canonical SMILES: COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL8443
- Preferred name: NITIDINE CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 383.83
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.72
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human VPAC1 receptor at 1 uM
- Assay organism: Homo sapiens
- Target name: Vasoactive intestinal polypeptide receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1783889
- Molecule type: Small molecule
- Molecular weight: 329.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## 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=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3577956
- Molecule type: Small molecule
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 1.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0