jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(COc3ccc(F)cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4285131
- Molecule type: Small molecule
- Molecular weight: 439.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.77
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1270; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/Cn3cc(COc4ccc([N+](=O)[O-])cc4)nn3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4282880
- Molecule type: Small molecule
- Molecular weight: 466.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 121.91
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostaticity against MCF-7 cells in the presence of 1 uMolar E2 (estradiol)
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(C)C=C(c1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccc(OCCN(C(C)C)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL13163
- Molecule type: Small molecule
- Molecular weight: 508.79
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 7.77
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested in vitro for antiviral activity against Punta Toro (PT) virus (Concentration required for the 50%inhibition of virus-induced cell death); inactive
- Assay organism: Punta Toro virus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/N=C(/N)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL610120
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.01
- LogP: -0.04
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.26

## 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; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.OC[C@H]1O[C@@H](n2cnc(C3=NCC(O)CN3)n2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3143959
- Molecule type: Small molecule
- Molecular weight: 335.75
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.25
- LogP: -2.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-OV-3 cells assessed as cell growth inhibition measured after 72 hrs by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1nnc(Nc2ccccc2F)o1
- Properties:
- ChEMBL ID: CHEMBL5092358
- Molecule type: Unknown
- Molecular weight: 496.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.51
- LogP: 5.93
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## 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 IC50; relation =; value 12510; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL294199
- Preferred name: CAPSAICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neurogenic activity in rat hippocampal NSC assessed as increase in beta-tubulin after 24 hrs by DAPI staining-based immunocytometric analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Assay cell type: NSC
- Target name: NSC
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL2024361
- Molecule type: Small molecule
- Molecular weight: 378.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.41
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2024359
- Molecule type: Small molecule
- Molecular weight: 425.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.07
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]GLP1 from rat GLP1 receptor expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL449327
- Molecule type: Small molecule
- Molecular weight: 1077.16
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 280.52
- LogP: 9.35
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1470; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL510593
- Molecule type: Small molecule
- Molecular weight: 1069.18
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 262.06
- LogP: 8.91
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins by Lineweaver-burk plot analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Phosphotyrosine protein phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4462119
- Molecule type: Unknown
- Molecular weight: 816.62
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 16
- TPSA: 215.56
- LogP: 2.57
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL4594179
- Molecule type: Unknown
- Molecular weight: 751.75
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 16
- TPSA: 215.56
- LogP: 2.12
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OCCCCNc3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4474627
- Molecule type: Unknown
- Molecular weight: 493.5
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 144.27
- LogP: 3.33
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4593985
- Molecule type: Unknown
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.46
- LogP: 3.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biofilm formation of Streptococcus mutans UA159 after 16 hrs by crystal violet staining based serial dilution method
- Assay organism: Streptococcus mutans
- Target name: Streptococcus mutans
- Target type: ORGANISM
- Target organism: Streptococcus mutans

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL130640
- Molecule type: Small molecule
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(O)c1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3823220
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine, quinine, mefloquine, pyrimethamine, cycloguanil and sulfadoxine resistant Plasmodium falciparum Dd2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4751920
- Molecule type: Unknown
- Molecular weight: 377.83
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4794107
- Molecule type: Unknown
- Molecular weight: 365.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC cells assessed as reduction in cell viability up to 100 uM measured after 72 hrs by Celltiter-glo assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4514021
- Molecule type: Unknown
- Molecular weight: 503.68
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.5

## 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: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]HEAT from human recombinant adrenergic Alpha-1B receptor
- Assay organism: Homo sapiens
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL836
- Preferred name: TAMSULOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 408.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.34
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)c(F)c3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL256804
- Molecule type: Small molecule
- Molecular weight: 472.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]RTI-55 from human NET expressed in MDCK cell membrane
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL462805
- Preferred name: POLYGALATENOSIDE B
- Molecule type: Small molecule
- Molecular weight: 416.42
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 158.3
- LogP: -2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6040; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: OC[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL463000
- Preferred name: POLYGALATENOSIDE A
- Molecule type: Small molecule
- Molecular weight: 416.42
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 158.3
- LogP: -2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat RBL2H3 cells at 200 uM after 12 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL402978
- Preferred name: GINGEROL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.65

## 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: COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL479650
- Preferred name: HEXAHYDROCURCUMIN
- Molecule type: Small molecule
- Molecular weight: 374.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 3
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP4
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL391929
- Molecule type: Small molecule
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.56
- LogP: 0.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL232586
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.33
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.02