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 MCF7 cells assessed as reduction in cell viability incubated for 120 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 386; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
- Properties:
- ChEMBL ID: CHEMBL4517788
- Molecule type: Unknown
- Molecular weight: 551.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
- Assay organism: Mus musculus
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4080426
- Molecule type: Small molecule
- Molecular weight: 493.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.06
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4069729
- Molecule type: Small molecule
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 110.86
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity in C57BL/6J mouse KLH-induced delayed-type hypersensitivity model assessed as alleviation of footpad swelling at 16 nmol administered on day 7 and 8 post-sensitization measured on day 9
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
- Properties:
- ChEMBL ID: CHEMBL480487
- Preferred name: SUBGLUTINOL A
- Molecule type: Small molecule
- Molecular weight: 426.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 6.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, germ cell type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL1585156
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.84
- LogP: 1.18
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29800; units nM; pChEMBL 4.53; comment Active

## Query Molecule B
- Canonical SMILES: CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL1518905
- Molecule type: Small molecule
- Molecular weight: 485.02
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 98.49
- LogP: 1.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of maltase in rat small intestinal mucosa assessed as reduction in glucose production using maltose as substrate measured after 40 mins by glucose oxidase assay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CC/C=C(\C)C=O)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4094729
- Molecule type: Small molecule
- Molecular weight: 386.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 4.03
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23800; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4096720
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for nAChR with [3H]-nicotine in rat alpha4 beta2 membranes
- Target name: Neuronal acetylcholine receptor subunit alpha-4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
- Properties:
- ChEMBL ID: CHEMBL97343
- Preferred name: 5-AZIDOIMIDACLOPRID
- Molecule type: Small molecule
- Molecular weight: 296.68
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 132.42
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL406819
- Preferred name: IMIDACLOPRID
- Molecule type: Small molecule
- Molecular weight: 255.66
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 83.66
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against methicillin-resistant Staphylococcus aureus ATCC 43300 assessed as reduction in biofilm biomass at 0.5 to 4 mg/L after 24 hrs by MTT assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Oc1c(Br)cc(Cl)cc1CNc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4754224
- Molecule type: Unknown
- Molecular weight: 380.59
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 5.44
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## 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: Oc1ccc(Cl)cc1CNc1cc(C(F)(F)F)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4754945
- Molecule type: Unknown
- Molecular weight: 336.14
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 5.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Mutagenic activity in Salmonella Typhimurium TM677 at 2.5 to 5 mg/mL in absence of Aroclor 1254 pretreated rat S9 liver homogenate by forward mutation assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@H](C)[C@@H]7CC=C(C)C(=O)O7)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@]3(C)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL489990
- Preferred name: ABRUSOSIDE B
- Molecule type: Small molecule
- Molecular weight: 836.97
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 248.2
- LogP: 1.58
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.13

## 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=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL503532
- Preferred name: ABRUSOSIDE C
- Molecule type: Small molecule
- Molecular weight: 808.96
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 242.13
- LogP: 1.4
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: Biochemical Assay: The biochemical assay is in a AlphaScreen format. The kinase reaction is based on the IRAK-4 phosphorylation of a biotin labeled peptide. The phosphopeptide is incubated with anti-phosphothreonine antibody as well as streptavidin- and protein A-coated beads. Binding of the protein-A coated beads to the antibody and the streptavidin beads to the peptide, leads to an energy transfer from one bead to the other, ultimately producing a luminescent/fluorescent signal.Generally, the kinase reaction is carried out at 1 nM IRAK4, 1.6 μM peptide, 1 mM ATP in reaction buffer 50 mM Hepes, 60 mM NaCl, 5 mM MgCl2, 0.25 mM MnCl2, 2 mM DTT, 0.01% BSA, 0.01% Tween-20) for 3.5 h at RT.
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H](c1cncc(-c2ccc3cnn(-c4cccc(CF)n4)c3c2)n1)[C@H]1C[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL5973902
- Molecular weight: 404.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## 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 IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1201400

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2ncc3ccc(-c4cccc([C@@H](N)C5CC(O)C5)n4)cc32)n1
- Properties:
- ChEMBL ID: CHEMBL5938424
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human LNCAP cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(-c2cn(CCOc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4227279
- Molecule type: Small molecule
- Molecular weight: 752.73
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 157.95
- LogP: 7.02
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## 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)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4224810
- Molecule type: Small molecule
- Molecular weight: 1075.13
- Heavy atoms: 76
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 222.56
- LogP: 7.13
- Rotatable bonds: 30
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HDAC3 using Acetyl-Lys(Ac)-AMC as substrate assessed as inhibition constant measured after 60 mins
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3970532
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3958365
- Molecule type: Small molecule
- Molecular weight: 357.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells by green fluorescent protein detection method
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6480; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C(/C=C/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL469419
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Clc1cccc(Cl)c1C1=NO[C@@]2(CCCCO2)[C@H]1Br
- Properties:
- ChEMBL ID: CHEMBL3892104
- Molecule type: Small molecule
- Molecular weight: 365.05
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.82
- LogP: 4.39
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Clc1ccc(C2=NO[C@@]3(CCCCO3)[C@H]2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3929037
- Molecule type: Small molecule
- Molecular weight: 330.61
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.82
- LogP: 3.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Maximum transcriptional activation of human PPAR gamma receptor
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL38508
- Molecule type: Small molecule
- Molecular weight: 471.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.42
- LogP: 6.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL38943
- Preferred name: GW501516
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 453.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.42
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.07