jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at endogenous mouse BB3 in mouse B16 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: Bombesin receptor subtype-3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL5406411
- Molecular weight: 440.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 123.08
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1672354
- Molecule type: Small molecule
- Molecular weight: 444.38
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF Assay: Binding of the two tandem bromodomains, BRD4-1 and BRD4-2, to an acetylated histone H4 peptide was measured using a homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay. The synthetic peptide containing amino acids 1-18 of histone H4 was acetylated at lysine 5, 8, 12, 16 and conjugated to biotin (SGRGACKGGACKGLGACKGGAACKRH-GSGSK-biotin [SEQ ID NO:1]) was purchased from Millipore. BRD4-1 and BRD4-2 were expressed and purified from Escherichia coli as N-terminal His6-tagged proteins. An XL665 labeled anti-His antibody (Cisbio) was used to specifically bind BRD4 and a cryptate labeled streptavidin protein was used because it specifically recognized the biotinylated H4 peptide. Binding of BRD4 to the peptide resulted in an increase in FRET signal whereas disruption of this protein-peptide interaction with a small molecule inhibitor resulted in a decrease in FRET signal. Assays were performed in 50 mM Hepes (pH 7.5), 150 mM NaCl, 0.1 mg/ml BSA, 0.01% (v/v) Brij, 0.5% (v/v) DMSO and 200 nM H4 peptide at the following concentrations for each BRD4 isoform: 60 nM BRD4-1 and 120 nM BRD4-2. After an assay reaction time of 60 minutes at 25° C., binding was measured with 2 nM cryptate labeled streptavidin and 10 nM anti-His-XL665 antibody. TR-FRET signal was detected on an Envision plate reader (Ex: 320 nm; Em: 615/665 nm; 100 μs delay and 200 μs read window). Data were normalized based on a positive (2 μM I-BET) and negative (DMSO) controls and IC50 values were calculated from the fit of the dose-response curves to a four-parameter equation. All IC50 values represent geometric mean values of a minimum of four determinations.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(C(O)C2CCCC2)c2nc(C3CC3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3982015
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.94
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95.2; units nM; pChEMBL 7.02; comment 807645

## Query Molecule B
- Canonical SMILES: Cc1ccnc(C)c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3949432
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.6
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Prevention of heart failure in verapamil treated zebrafish AB assessed as efficacy on heart dilation preincubated for 4.5 hrs followed by verapamil treatment and measured after 30 mins
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: C/C(=C/CC/C(CO)=C1\CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)CO
- Properties:
- ChEMBL ID: CHEMBL4639836
- Molecule type: Unknown
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.46

## 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(CCC=C(CO)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4649447
- Molecule type: Unknown
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NEU4 using 4-MU-NANA as substrate measured every 30 seconds for 60 mins by fluorescence plate reader analysis
- Assay organism: Homo sapiens
- Target name: Sialidase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1289650
- Molecule type: Small molecule
- Molecular weight: 372.33
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 187.26
- LogP: -3.27
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCO)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1289754
- Molecule type: Small molecule
- Molecular weight: 386.36
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 187.26
- LogP: -3.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL4-induced JAK2 autophosphorylation in human HT-29 cells by SDS-polyacrylamide gel electrophoresis and Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(NC(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])c2)c1
- Properties:
- ChEMBL ID: CHEMBL3398129
- Molecule type: Small molecule
- Molecular weight: 463.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.07
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Cc1ccccc1S(=O)(=O)Nc1cnc(N2CCCCC2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL3398138
- Molecule type: Small molecule
- Molecular weight: 375.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HCT116 human colon tumor cell line
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL9654
- Molecule type: Small molecule
- Molecular weight: 214.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: -0.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cl.Cn1cc(NC(=O)c2cc(NC(=O)Cc3ccc(COCO[C@@]45C#C/C=C\C#C[C@H](O)C(=CCC4)C5=O)cc3)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL266846
- Molecule type: Small molecule
- Molecular weight: 742.23
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 202.79
- LogP: 2.73
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL196534
- Molecule type: Small molecule
- Molecular weight: 417.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.46
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL372066
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.46
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Histoplasma capsulatum Darling isolate 1106 at 100 ug/ml after 1 week (Rvb = 14 mm)
- Assay organism: Histoplasma capsulatum
- Target name: Histoplasma capsulatum
- Target type: ORGANISM
- Target organism: Histoplasma capsulatum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## 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@@H]1CC[C@@H](c2ccoc2)N2C(O)[C@@](C)(Sc3ccccc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3273565
- Molecule type: Small molecule
- Molecular weight: 357.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.61
- LogP: 5.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Pseudomonas aeruginosa ATCC 27853 assessed as biofilm eradication at 4 times MIC incubated for 1 hr by crystal violet staining based assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](CN(CC(N)=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5572817
- Molecular weight: 1252.6
- Heavy atoms: 87
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 388.25
- LogP: 2.72
- Rotatable bonds: 42
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.04

## 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: CC(C)C[C@H](N)CN(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5574512
- Molecular weight: 1218.58
- Heavy atoms: 84
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 388.25
- LogP: 2.52
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant CD73 (27 to 549 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of AMP to adenosine incubated for 1 min followed by AMP addition measured after 3.5 mins by malachite green reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4276670
- Molecule type: Small molecule
- Molecular weight: 443.22
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 223.37
- LogP: -1.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.22

## 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: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL4283386
- Molecule type: Small molecule
- Molecular weight: 443.68
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 203.14
- LogP: 0.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
- Properties:
- ChEMBL ID: CHEMBL5083509
- Molecule type: Unknown
- Molecular weight: 587.89
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5083128
- Molecule type: Unknown
- Molecular weight: 587.89
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against amyloglucosidase in Aspergillus niger at 1 mM
- Assay organism: Aspergillus niger
- Target name: Glucoamylase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL370592
- Molecule type: Small molecule
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.38
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.39

## 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@@H]1CNC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL269329
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.14
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as xanthine-xanthine oxidase-induced superoxide anion radical scavenging activity at 0.1 mM after 10 mins by spectrophotometry
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(NNCCCc1ccccc1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2377122
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

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

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

## Query Molecule B
- Canonical SMILES: CCC(CC)NNC(=O)c1cc2ccccc2[nH]1.Cl
- Properties:
- ChEMBL ID: CHEMBL2377127
- Molecule type: Small molecule
- Molecular weight: 281.79
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Wild-type Streptococcus mutans UA159 glucosyltransferase C at 50 uM by coomassie blue staining based SDS-PAGE method
- Assay organism: Streptococcus mutans UA159
- Target name: Glucosyltransferase-SI
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus mutans serotype c (strain ATCC 700610 / UA159)

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc(O)c(O)cc1O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3824127
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1O)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3335590
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1