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: Inhibition of beta lactamase TEM-1 in Enterobacter cloacae assessed as decrease in enzyme activity using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by fluorescence plate reader analysis
- Assay organism: Enterobacter cloacae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4751955
- Molecule type: Unknown
- Molecular weight: 342.23
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.21
- LogP: -2.81
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 117; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2Cl)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4747415
- Molecule type: Unknown
- Molecular weight: 278.65
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.98
- LogP: -3.15
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: S1-M1-80
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## 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 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL139702
- Preferred name: LICOAGROCHACONE A
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(C#CC2=C/C(=N/OCCOCCF)CCC2)cs1
- Properties:
- ChEMBL ID: CHEMBL1214363
- Molecule type: Small molecule
- Molecular weight: 322.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.71
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21.9; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CO/N=C1/C=C(C#Cc2csc(CF)n2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1214301
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.48
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of TNF-alpha/IFN-gamma induced MCP-1 expression in human HaCaT cells at 20 uM preincubated for 24 hrs followed by stimulation and measured after 24 days by ELISA analysis
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](OCCCCCCC(=O)CCCCCCC(CC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5220775
- Molecular weight: 1944.17
- Heavy atoms: 135
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 42
- TPSA: 670.25
- LogP: -3.13
- Rotatable bonds: 34
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.01

## 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: C[C@@H]1O[C@@H](OCCCCCCC(=O)CCCCCCC(CC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5219970
- Molecular weight: 1944.17
- Heavy atoms: 135
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 42
- TPSA: 670.25
- LogP: -3.13
- Rotatable bonds: 34
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by Lineweaver-Burk plot analysis at pH 5.2
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL2012656
- Molecule type: Small molecule
- Molecular weight: 456.67
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.47
- LogP: 3.42
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216774
- Molecule type: Small molecule
- Molecular weight: 377.35
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 118.97
- LogP: 0.32
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human SK-OV-3 cells assessed as cell cycle distribution at antiproliferative IC50 preincubated for 24 hrs followed by irradiated with green LED for 2 hrs then incubated in dark for 24 hrs in drug free medium by PI staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4756759
- Molecule type: Unknown
- Molecular weight: 783.09
- Heavy atoms: 36
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 9.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## 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: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4784582
- Molecule type: Unknown
- Molecular weight: 726.98
- Heavy atoms: 32
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 7.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SW1573
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C(=O)OC)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1
- Properties:
- ChEMBL ID: CHEMBL189313
- Preferred name: TESSARIC ACID METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## 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
- type Activity; comment Active
- type Activity; comment Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C=C(C(=O)OC)[C@@H]1CCC2=C[C@H](O)C[C@H](C)[C@@]2(C)C1
- Properties:
- ChEMBL ID: CHEMBL595087
- Molecule type: Small molecule
- Molecular weight: 264.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Kallikrein 1
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
- Properties:
- ChEMBL ID: CHEMBL4093698
- Molecule type: Small molecule
- Molecular weight: 1688
- Heavy atoms: 117
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 22
- TPSA: 613.8
- LogP: -2.88
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
- Properties:
- ChEMBL ID: CHEMBL4079260
- Molecule type: Small molecule
- Molecular weight: 1741.06
- Heavy atoms: 121
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 23
- TPSA: 618.24
- LogP: -2.43
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at histamine H3 receptor in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C/N=C(\S)NCCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL12160
- Preferred name: BURIMAMIDE
- Molecule type: Small molecule
- Molecular weight: 212.32
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 53.07
- LogP: 1.24
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.3

## 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 Kd; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCC/N=C(\S)NCCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL72769
- Molecule type: Small molecule
- Molecular weight: 240.38
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 53.07
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human U87MG cells at 1 uM after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3347643
- Molecule type: Small molecule
- Molecular weight: 428.87
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.43
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## 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: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL2152332
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HER2 in human A549 cells by ELISA method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(NC(=O)c2ccccn2)c1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4437803
- Molecule type: Unknown
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.12
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: O=C(CCSC(=S)N1CCN(c2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
- Properties:
- ChEMBL ID: CHEMBL4437943
- Molecule type: Unknown
- Molecular weight: 505.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.57
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158M mutant RNA polymerase
- Assay organism: Hepatitis C virus subtype 1b
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc(-c2cccs2)nc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL181653
- Molecule type: Small molecule
- Molecular weight: 238.22
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.54
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL206518
- Molecule type: Small molecule
- Molecular weight: 421.82
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.87
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccccc2cc1-c1nc2cc(F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4285263
- Molecule type: Small molecule
- Molecular weight: 279.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.54
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18340; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: Cc1cc2nc(-c3cc4cc5c(cc4[nH]c3=O)OCO5)[nH]c2cc1C
- Properties:
- ChEMBL ID: CHEMBL4277339
- Molecule type: Small molecule
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
- Assay organism: Rattus norvegicus
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL127304
- Molecule type: Small molecule
- Molecular weight: 438.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.64
- LogP: 4.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: c1ccc(-c2nc(SCCCn3cccn3)[nH]c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL333228
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.5
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2057881
- Molecule type: Small molecule
- Molecular weight: 438.76
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.85
- LogP: 6.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## 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 IC50; relation =; value 2620; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Clc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2057880
- Molecule type: Small molecule
- Molecular weight: 394.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.85
- LogP: 6.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.64