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 MDA-MB-435 cells after 96 hrs by CellTiter-Glo luminescent 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: CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]3(C)C=CC(=O)[C@]4(C)CO[C@](OC(C)=O)(C(=O)[C@@]2(C)[C@@]25O[C@@H]2C[C@@H](c2ccoc2)[C@]15C)[C@H]34
- Properties:
- ChEMBL ID: CHEMBL255498
- Preferred name: MALLEASTRONE B
- Molecule type: Small molecule
- Molecular weight: 596.67
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 141.87
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@]12OC[C@@]3(C)C(=O)C=C[C@@](C)([C@@H]13)[C@H]1[C@@H](O)[C@H](OC(=O)C(C)C)[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]1(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL257120
- Preferred name: MALLEASTRONE A
- Molecule type: Small molecule
- Molecular weight: 582.65
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 141.87
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of cholesterol biosynthesis from [14C]- acetate in freshly isolated rat hepatocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)([O-])C(=O)[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL293484
- Molecule type: Small molecule
- Molecular weight: 386.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.26
- LogP: -1.82
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)([O-])C(=O)[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL55667
- Molecule type: Small molecule
- Molecular weight: 372.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.26
- LogP: -2.21
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human IMPDH2
- Assay organism: Homo sapiens
- Target name: Inosine-5'-monophosphate dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1C#N
- Properties:
- ChEMBL ID: CHEMBL1215176
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.48
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)NCc2cccc(/C=C/C(=O)NO)c2)ccc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL1215174
- Molecule type: Small molecule
- Molecular weight: 408.41
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.72
- LogP: 3.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BoNT/A light chain mediated proteolysis of CFP and YFP tagged full-length SNAP-25 expressed in BoCells at 25 uM after 20 hrs by fluorescence assay
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: CNNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
- Properties:
- ChEMBL ID: CHEMBL4061232
- Molecule type: Small molecule
- Molecular weight: 404.88
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.56
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## 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: Nc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
- Properties:
- ChEMBL ID: CHEMBL4102944
- Molecule type: Small molecule
- Molecular weight: 375.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.52
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL611434
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.82
- LogP: 3.37
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL611431
- Molecule type: Small molecule
- Molecular weight: 475.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 5.02
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H1299 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18930; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2/C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)c3ccccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4442103
- Molecule type: Unknown
- Molecular weight: 488.54
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: fluorescence
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4578164
- Preferred name: MRL-CB1-NC
- Molecule type: Unknown
- Molecular weight: 550.85
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 fluorescence; relation =; value 0.8; comment Not Active
- type fluorescence; relation =; value 0.9; comment Not Active
- type fluorescence; relation =; value 1; comment Not Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC1=C(C#N)C(c2ccc3c(c2)c(NC(=O)c2ccccc2C)nn3C)C(C#N)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL4630642
- Preferred name: BAY-974
- Molecule type: Unknown
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.53
- LogP: 4.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium berghei ANKA expressing luciferase infected in Swiss Webster mouse at 100 mg/kg, po for 5 days using monophosphate salt form of compound by luminescence based assay
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CN(C)CCNc1cc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4751906
- Molecule type: Unknown
- Molecular weight: 369.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 5.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## 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: CN1CCN(CCNc2cc(/C=C/c3ccc(F)cc3)nc3ccc(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4792510
- Molecule type: Unknown
- Molecular weight: 424.95
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 31.4
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cross-reactivity as binding to human glucocorticoid receptor (hGR)
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
- Properties:
- ChEMBL ID: CHEMBL132889
- Molecule type: Small molecule
- Molecular weight: 324.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.89
- LogP: 4.65
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL335992
- Molecule type: Small molecule
- Molecular weight: 280.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.82
- LogP: 4.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vesicular stomatitis virus Indiana infected in A549 cells assessed as reduction in virus titer preincubated for 24 hrs followed by viral infection and measured after 72 hrs by microscopic analysis
- Assay organism: Vesicular stomatitis virus
- Assay cell type: A549
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: C#CCNC(=O)CCCCCCCCCC(=O)OC[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4855990
- Molecule type: Unknown
- Molecular weight: 678.05
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 9.81
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.08

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

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

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCCCCCCCC(=O)N3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4853327
- Molecule type: Unknown
- Molecular weight: 726.17
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 10.63
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Cryptococcus neoformans ATCC 208821 at 32 ug/ml after 24 hrs by resazurin dye based assay
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL437553
- Molecule type: Small molecule
- Molecular weight: 610.52
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 236.81
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

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

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

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL254213
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse assessed as electrically-induced clonic seizures at 100 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)Nc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1783506
- Molecule type: Small molecule
- Molecular weight: 464.93
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## 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: COc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1783505
- Molecule type: Small molecule
- Molecular weight: 460.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells at 10 uM incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
- Assay organism: Homo sapiens
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4129692
- Molecule type: Small molecule
- Molecular weight: 777.13
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.85
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.08

## 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(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4129129
- Molecule type: Small molecule
- Molecular weight: 978.4
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.41
- LogP: 6.46
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability after 48 hrs by Hoechst 33342 staining based HCS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL3237875
- Molecule type: Protein
- Molecular weight: 580.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.6
- LogP: 0.64
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CC(O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4294116
- Molecule type: Small molecule
- Molecular weight: 779.89
- Heavy atoms: 57
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 204.42
- LogP: 3.6
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1098521
- Molecule type: Small molecule
- Molecular weight: 482.52
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 157.56
- LogP: 1.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1094998
- Molecule type: Small molecule
- Molecular weight: 645.76
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 183.75
- LogP: 3.03
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.25