jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of MAO in rat brain using serotonin as substrate measured after dilution
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(C2=NCCN2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3249595
- Molecule type: Small molecule
- Molecular weight: 268.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## 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: CCCCCCCOc1ccc(C2=NCCN2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3249603
- Molecule type: Small molecule
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 4.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of factor 2a (unknown origin) at IC50 preincubated for 1 min followed by chromogenic substrate addition and measured for 2 mins in presence of AT-III
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7OC(C(=O)[O-])=C[C@H](O[C@@H]8O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]8O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4796403
- Molecule type: Unknown
- Molecular weight: 4262.95
- Heavy atoms: 256
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 119
- TPSA: 1981.38
- LogP: -92.71
- Rotatable bonds: 79
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.02

## 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: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5OC(C(=O)[O-])=C[C@H](O[C@@H]6O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4787863
- Molecule type: Unknown
- Molecular weight: 3329.31
- Heavy atoms: 200
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 93
- TPSA: 1553.42
- LogP: -72.41
- Rotatable bonds: 62
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in HEK293 after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
- Properties:
- ChEMBL ID: CHEMBL2312639
- Molecule type: Small molecule
- Molecular weight: 493.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
- Properties:
- ChEMBL ID: CHEMBL2312934
- Molecule type: Small molecule
- Molecular weight: 479.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 assessed as revertant colonies at 6 to 500 ug/plate by Ames test in absence of mouse liver S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=C/C(=O)c2ccccc2O)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL3775597
- Molecule type: Small molecule
- Molecular weight: 246.22
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.27
- LogP: 1.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- 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: Cc1c(/C=C/C(=O)c2ccc3ccccc3c2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL3775079
- Molecule type: Small molecule
- Molecular weight: 280.28
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.04
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Fe2+ assessed as compound-Fe2+ complex formation by UV-vis spectroscopy
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc3c(O)c(Br)c(Cl)c(Br)c3nc12
- Properties:
- ChEMBL ID: CHEMBL5172254
- Molecular weight: 402.47
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 4.98
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- 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: Oc1cc(Cl)cc2nc3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL5172558
- Molecular weight: 230.65
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.01
- LogP: 3.14
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa at 100 ug/well after 24 hrs by agar well diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NOC(c3ccc(C4ON=C(c5ccc(OC)cc5)C4S(=O)(=O)c4ccc(Cl)cc4)cc3)C2S(=O)(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3113661
- Molecule type: Small molecule
- Molecular weight: 777.7
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 129.92
- LogP: 7.65
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.14

## 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: COc1ccc(C2=NOC(c3ccc(C4ON=C(c5ccc(OC)cc5)C4S(=O)(=O)c4ccc(C)cc4)cc3)C2S(=O)(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3113659
- Molecule type: Small molecule
- Molecular weight: 736.87
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 129.92
- LogP: 6.96
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Anthranilate--CoA ligase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 /JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL371502
- Molecule type: Small molecule
- Molecular weight: 466.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 212.01
- LogP: -1.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL377483
- Molecule type: Small molecule
- Molecular weight: 465.45
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 214.81
- LogP: -2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.96
## 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: CC1=NOC(=O)/C1=C/c1c(COCc2ccc(C(F)(F)F)cc2)n(C)c2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL3589223
- Molecule type: Small molecule
- Molecular weight: 446.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.82
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7720; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cn1c(COCc2ccc(C(F)(F)F)cc2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL3589224
- Molecule type: Small molecule
- Molecular weight: 500.37
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.82
- LogP: 5.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC10
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen of A1 inhibitors in HMC1-8 Mcl1 dependent cells Measured in Cell-Based System Using Plate Reader - 2045-03_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2526]
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2c([N+](=O)[O-])cnc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1892400
- Molecule type: Small molecule
- Molecular weight: 296.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.03
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## 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 AC10; relation =; value 24.99; units uM; comment active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cnc2ccccc2c1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1903162
- Molecule type: Small molecule
- Molecular weight: 282.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.03
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4-3 in human PBMC
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(-c2cc(-c3cccc(C=O)c3)c(O)c(O)c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL390489
- Molecule type: Small molecule
- Molecular weight: 362.34
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(C2c3c(O)nc(S)nc3Oc3nc(S)nc(O)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL178865
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 144.39
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Coupled Assay: Recombinant human IDO or TDO was incubated in 50 mM KPO4 (pH 7), 0.5 mM EGTA, 0.5 mM EDTA, 0.05% Triton X100, 20 mM ascorbate, 10 μM methylene blue, 500 U/ml catalase, 50 μg/ml KynB (kynurenine formamidase). TDO assays were carried out in the presence of 330 μM L-tryptophan, while IDO assays had the addition of 45 μM L-tryptophan. After incubation for 17 minutes at room temperature the reactions were stopped by the addition of Erhlich's reagent and incubated at room temperature for 5 minutes before the fluorescence was read.
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CCC12NC(=O)N(c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL6060370
- Molecular weight: 457.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.95
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2188; units nM; pChEMBL 5.66; comment 1080102

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C2(CCN(c3cc(C(F)(F)F)cc4cncn34)CC2)N1
- Properties:
- ChEMBL ID: CHEMBL6013963
- Molecular weight: 353.3
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.74
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 infected in chicken embryo fibroblast assessed as reduction in viral infection preincubated for 1 hrs followed by fibroblast infection and measured after 72 hrs by hemagglutination titre method
- Assay organism: Influenza A virus
- Assay cell type: Fibroblast
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3ccccc3)c2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4793273
- Molecule type: Unknown
- Molecular weight: 450.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4490; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3ccsc3)c2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4780571
- Molecule type: Unknown
- Molecular weight: 456.61
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.66
- LogP: 4.37
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disaggregation activity against recombinant human Alpha-synuclein oligomer and fibril assessed as breakdown of fibrils to smaller oligomers by measuring decrease in relative fluorescence intensity at 30 uM and compound added at 38 hrs and incubated 2 hrs by ThT flourescence assay
- Assay organism: Homo sapiens
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4075833
- Molecule type: Small molecule
- Molecular weight: 402.4
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## 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: O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)c(F)c2)cc1)c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5394205
- Molecular weight: 406.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Mitogen-activated protein kinase kinase kinase 20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL281948
- Preferred name: K-252A
- Molecule type: Small molecule
- Molecular weight: 467.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.72
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
- Properties:
- ChEMBL ID: CHEMBL2103875
- Preferred name: TRAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 615.4
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.13
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0