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 mushroom tyrosinase using L-DOPA as substrate incubated for 30 mins by microplate reader assay
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC2=NC(=O)/C(=C/c3ccc(F)c(F)c3)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL5556961
- Molecular weight: 360.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.69
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79500; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC2=NC(=O)/C(=C/c3ccc(O)cc3O)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL5559313
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.15
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viability measured after 72 hrs by celltiter-blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5185893
- Molecular weight: 462.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 141.12
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL5204235
- Molecular weight: 476.43
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 169.19
- LogP: 1.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
- Properties:
- ChEMBL ID: CHEMBL201683
- Molecule type: Small molecule
- Molecular weight: 387.8
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.08
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 77.2; units nM; pChEMBL 7.11; comment 924790

## Query Molecule B
- Canonical SMILES: CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL383189
- Molecule type: Small molecule
- Molecular weight: 465.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.11
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3741657
- Molecule type: Small molecule
- Molecular weight: 438.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 3.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cncc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3739561
- Molecule type: Small molecule
- Molecular weight: 453.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.53
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-9, gelatinase-B
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)CS)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL16630
- Molecule type: Small molecule
- Molecular weight: 332.51
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 1.61
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
- Properties:
- ChEMBL ID: CHEMBL16595
- Molecule type: Small molecule
- Molecular weight: 499.76
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 104.37
- LogP: 4.05
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HT-29 cells assessed as total reduction of cells in G2/M phase at 60 uM after 48 hrs by propidium iodide staining-based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(N)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1914930
- Molecule type: Small molecule
- Molecular weight: 471.73
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 5.61
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.43

## 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: CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3086594
- Molecule type: Small molecule
- Molecular weight: 513.81
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 6.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use. (2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube. (3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of (��)-pindolol (final concentration 10-5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10-5M) was added into the specific binding tube (SB) of each test compound. (4) 10 μL of radioactive ligand 3H-5-CT was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample). (5) Each of the reaction tubes was incubated at 25° C. for 120 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NCCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL5816312
- Molecular weight: 423.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.9; units nM; pChEMBL 8.05; comment 853999

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2c1CCN(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL6062608
- Molecular weight: 451.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.81
- LogP: 4.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cell cycle distribution in human MCF7 cells assessed as accumulation of cells at G2/M phase at IC50 incubated for 72 hrs by PI staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## 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=C/c2nc(C)c3c(c2C)COC(C)(C)O3)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4779089
- Molecule type: Unknown
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.81
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-HT4 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1C(=O)N(C(=O)NC2CC3CCC(C2)N3C)C2C=CC=CC21
- Properties:
- ChEMBL ID: CHEMBL4560185
- Molecule type: Unknown
- Molecular weight: 344.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.89
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CCN1C(=O)N(C(=O)NC2CC3CCC(C2)N3C)C2C=CC=CC21
- Properties:
- ChEMBL ID: CHEMBL4557961
- Molecule type: Unknown
- Molecular weight: 330.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.89
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPARgamma in mouse 3T3-L1 cells by IRBA
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL239352
- Molecule type: Small molecule
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.55
- LogP: 5.42
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL239353
- Molecule type: Small molecule
- Molecular weight: 473.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.55
- LogP: 5.99
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ceramide glucosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cl)c(-c2cccc3cc(C(=O)N[C@H]4CC[C@@H](O)C4)oc23)c1
- Properties:
- ChEMBL ID: CHEMBL5197108
- Molecular weight: 380.83
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.26
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.05; units nM; pChEMBL 10.33

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1C
- Properties:
- ChEMBL ID: CHEMBL5420341
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCV psuedoparticles infected in human Huh7 cells assessed as inhibition of virus entry at 1 to 5 uM using Bright Glo reagent after 72 hrs by Luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(CO)[C@H](O)C[C@@](C)([C@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CCO)C(O)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3616953
- Molecule type: Small molecule
- Molecular weight: 494.76
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.15
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.4

## 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)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)OC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL3616949
- Molecule type: Small molecule
- Molecular weight: 518.74
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 5.14
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Fusobacterium nucleatum ATCC 25586 AI-2 assessed as decrease in biofilm formation at 0.02 to 0.2 uM
- Assay organism: Fusobacterium nucleatum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2c1C(=O)OC2=C(Br)Br
- Properties:
- ChEMBL ID: CHEMBL4176750
- Molecule type: Small molecule
- Molecular weight: 347.99
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## 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=C1OC(=C(Br)Br)C2CCCC12
- Properties:
- ChEMBL ID: CHEMBL4175920
- Molecule type: Small molecule
- Molecular weight: 295.96
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.92
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mitogen-activated protein kinase kinase kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 334.46; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of locomotor activity was determined after oral administration in rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(c2csc(N)n2)C1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1203008
- Molecule type: Small molecule
- Molecular weight: 268.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 2.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1CCC=C(c2csc(N)n2)C1
- Properties:
- ChEMBL ID: CHEMBL106028
- Molecule type: Small molecule
- Molecular weight: 209.32
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0