jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PLA2 at 100 uM
- Target name: Phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@H]4[C@]34O[C@@H]4[C@H](OC(C)=O)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL454728
- Molecule type: Small molecule
- Molecular weight: 516.72
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.28

## 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: CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL457597
- Molecule type: Small molecule
- Molecular weight: 446.67
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C(NS(=O)(=O)c2cccs2)=C(c2ccccc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3182801
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.31
- LogP: 3.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## 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 AC50; relation >; value 70000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: NC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3184626
- Molecule type: Small molecule
- Molecular weight: 407.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.33
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against bovine viral diarrhea virus 1 infected in MDBK cells assessed as reduction in viral replication-induced cell destruction incubated for 3 days
- Assay organism: Bovine viral diarrhea virus 1
- Assay cell type: MDBK
- Target name: Bovine viral diarrhea virus 1
- Target type: ORGANISM
- Target organism: Bovine viral diarrhea virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1[nH]c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL261015
- Molecule type: Small molecule
- Molecular weight: 182.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1ccc2[nH]c3ccncc3c2c1
- Properties:
- ChEMBL ID: CHEMBL261855
- Molecule type: Small molecule
- Molecular weight: 182.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
- Target name: Phospholipase A2, membrane associated
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL148613
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.25
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL149319
- Molecule type: Small molecule
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.28
- LogP: 3.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL192894
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.37
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL365617
- Molecule type: Small molecule
- Molecular weight: 387.82
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.47
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1257246
- Preferred name: EMINDOLE SB
- Molecule type: Small molecule
- Molecular weight: 405.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 6.92
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44600; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC1(C)CC2=C(Cc3cc4c(cc32)NC(=O)[C@@]2(C)[C@@H](CC[C@@]3(O)C5=CC(=O)[C@@H](C(C)(C)O)O[C@H]5CC[C@@]32C)CC4=O)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL4460848
- Molecule type: Unknown
- Molecular weight: 617.78
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 5.48
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in human MCF7 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C1OC(c2ccncc2)=NN1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL5285946
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.09
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: Cc1ncc(-c2cccnc2)o1
- Properties:
- ChEMBL ID: CHEMBL5273186
- Molecular weight: 160.18
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.92
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli BW25113 harboring AcrB deletion mutant after 18 hrs by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4163450
- Molecule type: Small molecule
- Molecular weight: 377.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 141.06
- LogP: 1.21
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## 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)C(=O)NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4160841
- Molecule type: Small molecule
- Molecular weight: 270.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human AURKB expressed in baculovirus infected Sf9 cells using MBP as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4860515
- Molecule type: Unknown
- Molecular weight: 333.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.32
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## 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: CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4861720
- Molecule type: Unknown
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.25
- LogP: 3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Punta Toro virus
- Assay organism: Punta Toro virus
- Target name: Punta Toro virus
- Target type: ORGANISM
- Target organism: Punta Toro virus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2397387
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## 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](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2397388
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
- Assay tissue: Midbrain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL102614
- Molecule type: Small molecule
- Molecular weight: 399.96
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1790; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL102327
- Molecule type: Small molecule
- Molecular weight: 309.84
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to leptin receptor at 10 nM
- Target name: Leptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## 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: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL715
- Preferred name: OLANZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 30.87
- LogP: 3.44
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on DNA binding assessed as binding to HT3TGTA synthetic oligo sequence code by measuring fluorescence stimulation due to AT base pairs next to bulge in bulge binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@H]1[C@@H](O[C@@H]2c3cc4ccccc4cc3[C@@H]3[C@H]2CC[C@@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL390812
- Molecule type: Small molecule
- Molecular weight: 541.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.25
- LogP: 4
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CN[C@H]1[C@@H](O[C@H]2c3cc4ccccc4cc3[C@H]3[C@@H]2CC[C@]32C(=O)C=Cc3ccc(OC)cc32)O[C@H](C)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL438477
- Molecule type: Small molecule
- Molecular weight: 541.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.25
- LogP: 4
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against MERS-CoV
- Assay organism: Middle East respiratory syndrome-related coronavirus
- Target name: Middle East respiratory syndrome-related coronavirus
- Target type: ORGANISM
- Target organism: Middle East respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL217092
- Preferred name: SARACATINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 542.04
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 90.44
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3)C(=O)OCCCn1cc(F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL446338
- Molecule type: Small molecule
- Molecular weight: 683.69
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 176.64
- LogP: 2.74
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## 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 IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](C(=O)OCCCn3cc(F)c(=O)[nH]c3=O)[C@@H](C)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL502897
- Molecule type: Small molecule
- Molecular weight: 671.63
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 196.87
- LogP: 1.08
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.51