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: Antibiofilm activity against Escherichia coli ATCC 25922 assessed as reduction in biofilm inhibition at 0.5 to 1 times of MIC after 24 hrs by crystal violet staining based assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)NCC(=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](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4466851
- Molecule type: Unknown
- Molecular weight: 1307.78
- Heavy atoms: 92
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 468.26
- LogP: 1.22
- Rotatable bonds: 51
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.02

## 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: CCCCCCCCCCCC(=O)NCC(=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](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4463807
- Molecule type: Unknown
- Molecular weight: 1335.83
- Heavy atoms: 94
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 468.26
- LogP: 2
- Rotatable bonds: 53
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K9
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4742721
- Molecule type: Unknown
- Molecular weight: 1345.19
- Heavy atoms: 95
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 249.54
- LogP: 10.73
- Rotatable bonds: 25
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.69; units nM; pChEMBL 9.16

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4744233
- Molecule type: Unknown
- Molecular weight: 1201.2
- Heavy atoms: 85
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 221.42
- LogP: 8.78
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MB064 labelling of ABHD16A in mouse brain homogenates at 10 uM pretreated for 30 mins followed by MB064 addition and measured after 20 mins by activity based protein profiling assay
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](=O)[O-])cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4281906
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 103.39
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.34

## 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: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4288486
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human K562 cells assessed as increase in number of cells with compromised cell membranes at 10 to 100 uM after 24 hrs by propidium iodide exclusion assay based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL3237854
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.71
- LogP: 0.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## 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: Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL3237852
- Molecule type: Small molecule
- Molecular weight: 402.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.93
- LogP: 0.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 1 receptor expressed in CHO cell membranes incubated for 180 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Somatostatin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3421845
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7360; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
- Properties:
- ChEMBL ID: CHEMBL3421842
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat FPR1 expressed in HEK293 cells assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
- Properties:
- ChEMBL ID: CHEMBL1770298
- Molecule type: Small molecule
- Molecular weight: 394.5
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL1770297
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.15
- LogP: 5.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of decatenation activity of DNA topoisomerase 4 in hospital methicillin-resistant Staphylococcus epidermidis 76/04 using kDNA as substrate at 1 to 4 ug/ml after 1 hr using ethidium bromide staining by agarose gel electrophoresis
- Assay organism: Staphylococcus epidermidis
- Target name: DNA topoisomerase 4
- Target type: PROTEIN FAMILY
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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: Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3617113
- Molecule type: Small molecule
- Molecular weight: 348.75
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 5.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant infected in human MT-4 cells assessed as inhibition of virus-induced cytopathicity after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1766217
- Molecule type: Small molecule
- Molecular weight: 461.97
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.5
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1766233
- Molecule type: Small molecule
- Molecular weight: 466.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.03
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Casein kinase I isoform epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3577885
- Preferred name: PF-05105679
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 428.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.5
- LogP: 5.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4552180
- Preferred name: BAY-588
- Molecule type: Unknown
- Molecular weight: 527.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.9
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 K103N-Y181C mutant infected in human MT4 cells assessed as reduction in viral replication by MTT assay
- 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: Cc1ccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5192706
- Molecular weight: 481.43
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 105.7
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5130; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4ccc(F)cc4)c3)c2=O)n[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5188535
- Molecular weight: 485.4
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 105.7
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic antibiofilm activity in Candida albicans 904 assessed as downregulation of TEC1 at 32 ug/ml incubated for 24 hrs in presence of fluconazole by RT-PCR analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204410
- Molecular weight: 499.57
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.06
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## 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: CCNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5176126
- Molecular weight: 513.59
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.06
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LMP2 in human MOLT4 cells by ELISA
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4454809
- Molecule type: Unknown
- Molecular weight: 579.69
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.36
- LogP: 1.86
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3530; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3319482
- Molecule type: Small molecule
- Molecular weight: 618.73
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 132.69
- LogP: 3.82
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK cells up to 50 uM after 30 hrs by resazurin based fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4096593
- Molecule type: Small molecule
- Molecular weight: 650.59
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 4.01
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.07

## 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: O=[As]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL477683
- Preferred name: PHENYLARSINE OXIDE
- Molecule type: Small molecule
- Molecular weight: 168.03
- Heavy atoms: 8
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.36
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: PhytoToxicity in Phaseolus vulgaris (beans) assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC
- Assay organism: Phaseolus vulgaris
- Target name: Phaseolus vulgaris
- Target type: ORGANISM
- Target organism: Phaseolus vulgaris

## Reference Molecule A
- Canonical SMILES: CCC=O
- Properties:
- ChEMBL ID: CHEMBL275626
- Preferred name: PROPIONALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 58.08
- Heavy atoms: 4
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.6
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: CC/C=C/C=O
- Properties:
- ChEMBL ID: CHEMBL256368
- Preferred name: PENTENAL
- Molecule type: Small molecule
- Molecular weight: 84.12
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.15
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 5'-Dy682-labelled LBS1 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) at 500 uM preincubated for 1 hr followed by 5'-Dy682-labelled LBS1 DNA addition and measured after 30 mins by electrophoretic mobility shift assay
- Assay organism: Human gammaherpesvirus 8
- Target name: ORF 73
- Target type: SINGLE PROTEIN
- Target organism: Human herpesvirus 8

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4573866
- Molecule type: Unknown
- Molecular weight: 280.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.03
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4569451
- Molecule type: Unknown
- Molecular weight: 266.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1