jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ATP5I incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: ATP synthase F(0) complex subunit e, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 531.17; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration towards calcium/chloride-dependent glutamate transport into synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2114115
- Molecule type: Small molecule
- Molecular weight: 235.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: N[C@@H](C(=O)O)[C@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2115156
- Molecule type: Small molecule
- Molecular weight: 235.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig
- Assay organism: Cavia porcellus
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL333299
- Molecule type: Protein
- Molecular weight: 636.71
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 221.81
- LogP: 1.28
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3840; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL64605
- Molecule type: Protein
- Molecular weight: 696.83
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 221.81
- LogP: 2.01
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-induced COX2 protein level at 10 uM by immunoblot analysis relative to control
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)/C=C/CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL552726
- Preferred name: SARCOEHRENOSIDE A
- Molecule type: Small molecule
- Molecular weight: 752.09
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 6.86
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.02

## 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: CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL532919
- Preferred name: SARCOEHRENOSIDE B
- Molecule type: Small molecule
- Molecular weight: 798.2
- Heavy atoms: 56
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 8.47
- Rotatable bonds: 37
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP-39653 from NMDA receptor in rat brain cortical membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.N[C@]1(C(=O)O)C[C@H]1Cc1nsnc1O
- Properties:
- ChEMBL ID: CHEMBL3347672
- Molecule type: Small molecule
- Molecular weight: 251.69
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.33
- LogP: 0.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.7

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18620.87; units nM; pChEMBL 4.73
- type Ki; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)C[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3347670
- Molecule type: Small molecule
- Molecular weight: 159.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in renal carcinoma xenografted C57BL/6 mouse assessed as effect on visceral coefficient of heart at 0.8 mg/kg, ip
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL272733
- Preferred name: PIERICIDIN A
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.81
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

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

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

## Query Molecule B
- Canonical SMILES: C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL4092369
- Molecule type: Small molecule
- Molecular weight: 577.72
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 150.96
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3-oxoacyl-acyl-carrier protein reductase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC#CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1269411
- Molecule type: Small molecule
- Molecular weight: 266.42
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.17
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.39

## 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 Ki; relation =; value 14300; units nM; pChEMBL 4.84
- type Ki; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL129451
- Preferred name: (-)-CATECHINGALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the presence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibres and ThT 500 nM in a final 2 mL volume. The samples are incubated for 1 h at room temperature (RT) to reach equilibrium. The binding of ThT to α-syn, Aβ1-42 or Tau fibres is measured by fluorescence (excitation: 440 nm, emission: 480 nm). Inhibition of ThT binding by increasing concentrations of each test compound is measured by fluorescence reduction. Due to the partial superposition between the emission spectra of some compounds and ThT, the compounds are also incubated with α-syn, Aβ1-42 or Tau fibers in the absence of ThT. For each concentration, the fluorescence values in the absence of ThT are subtracted from those in the presence of ThT. The results are expressed as a percentage of the maximum fluorescence value of the ThT measured in the absence of a competitor (100% bind).
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C#Cc2cc3ccc(Cl)nc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5794552
- Molecular weight: 295.77
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.68
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.1; units nM; pChEMBL 7.6; comment 998110

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C#Cc2cc3ccncc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL6035240
- Molecular weight: 261.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(c1c[nH]c2ccc(Cl)cc12)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4549411
- Molecule type: Unknown
- Molecular weight: 546.95
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 8.1
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19900; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(NC(c1ccc(N2CCNCC2)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4444802
- Molecule type: Unknown
- Molecular weight: 557.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.13
- LogP: 6.37
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MOLT4 cells
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL513489
- Preferred name: TRIANGULYNE C
- Molecule type: Small molecule
- Molecular weight: 464.69
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.13

## 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[C@H](O)/C=C/CCCCCCCCC/C=C\C#CCCCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL466157
- Preferred name: TRIANGULYNE F
- Molecule type: Small molecule
- Molecular weight: 502.74
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.09
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2425604
- Molecule type: Small molecule
- Molecular weight: 588.54
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.03
- LogP: 3.7
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: COc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
- Properties:
- ChEMBL ID: CHEMBL2425610
- Molecule type: Small molecule
- Molecular weight: 448.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.57
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C1CCCC1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5563880
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- 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: C#CCCCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O
- Properties:
- ChEMBL ID: CHEMBL556271
- Molecule type: Small molecule
- Molecular weight: 541.65
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.86
- LogP: 2.93
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERalpha (unknown origin) by renilla luciferase assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5572046
- Molecular weight: 731.84
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 127.15
- LogP: 8.28
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCC(=O)Oc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5575606
- Molecular weight: 771.91
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.99
- LogP: 9.19
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BRS3
- Assay organism: Homo sapiens
- Target name: Bombesin receptor subtype-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1088409
- Molecule type: Small molecule
- Molecular weight: 383.54
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.22
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCC(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1088686
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.21
- LogP: 5.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as abnormal behavior at 677 to 2000 mg/kg, ig measured continuously during first 4 hrs, intermittently for following 24 hrs and occasionally thereafter for 14 consecutive days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2[nH]c(-c3ccc4c(Cl)cc(Cl)c(O)c4n3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4129678
- Molecule type: Small molecule
- Molecular weight: 381.65
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.14
- LogP: 5.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## 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: Cl.Oc1c(Cl)cc(Cl)c2ccc(-c3cc4cc5c(cc4[nH]3)OCO5)nc12
- Properties:
- ChEMBL ID: CHEMBL4126748
- Molecule type: Small molecule
- Molecular weight: 409.66
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.37
- LogP: 5.55
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0