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: Antiobesity activity in diet-induced obese rat assessed as decrease body weight at 5 mg/kg bid
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21
- Properties:
- ChEMBL ID: CHEMBL595573
- Preferred name: MK-0557
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 406.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.11
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## 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: CN(C(=O)Nc1cnc(-c2ccccc2)cn1)[C@H]1CC[C@]2(CC1)OC(=O)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL2016739
- Molecule type: Small molecule
- Molecular weight: 429.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.31
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Stat3 signaling pathway in human HeLa cells assessed as inhibition of IL-6 induced luciferase treated 30 mins before induction
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C\c2ccc(OC)c(OC)c2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1172104
- Preferred name: (Z)-3,4,3',5'-TETRAMETHOXYSTILBENE
- Molecule type: Small molecule
- Molecular weight: 300.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCC(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3884044
- Molecule type: Small molecule
- Molecular weight: 510.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.32
- LogP: 4.21
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6830; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL3885011
- Molecule type: Small molecule
- Molecular weight: 547.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.83
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-tryptase in human HMC1 cells assessed as effect on A23187-induced degranulation
- Assay organism: Homo sapiens
- Assay cell type: HMC1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1ccc2c(c1)C1(CCN(C(=O)c3cc(O)c(O)c(Cl)c3)CC1)CO2
- Properties:
- ChEMBL ID: CHEMBL4465979
- Molecule type: Unknown
- Molecular weight: 388.85
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 4
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2
- Properties:
- ChEMBL ID: CHEMBL4592202
- Molecule type: Unknown
- Molecular weight: 442.32
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pancreatic lipase assessed as effect on oleic acid release from triolein at 1 mg/mL relative to control
- Target name: Pancreatic triacylglycerol lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL451064
- Molecule type: Small molecule
- Molecular weight: 1191.37
- Heavy atoms: 83
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 25
- TPSA: 392.59
- LogP: -1.91
- Rotatable bonds: 12
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.06

## 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](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL451529
- Molecule type: Small molecule
- Molecular weight: 1221.39
- Heavy atoms: 85
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 26
- TPSA: 412.82
- LogP: -2.54
- Rotatable bonds: 13
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Escherichia coli K12 stem-loop region L2-11 RNA aptamers using luminescence spectrometer by anisotropy technique
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 313; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@@H]1CN(c2ccc(N3CCN(C(=O)CSCCCCCCSC[C@@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](N)C[C@H](N)[C@H]5O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)CC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL392414
- Molecule type: Small molecule
- Molecular weight: 1123.34
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 25
- TPSA: 415.07
- LogP: -4.91
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilatory activity in Wistar rat denuded thoracic aorta assessed as inhibition of L-phenylephrine-induced contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(CO[N+](=O)[O-])C(=O)O
- Properties:
- ChEMBL ID: CHEMBL361225
- Molecule type: Small molecule
- Molecular weight: 163.13
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.67
- LogP: 0.31
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CCCO[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL538375
- Molecule type: Small molecule
- Molecular weight: 225.2
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.67
- LogP: 1.53
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
- Assay tissue: Lung
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(C)(Cc1ccc(N)cc1)NCC(O)CON=C(C1CC1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL41149
- Molecule type: Small molecule
- Molecular weight: 345.49
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.87
- LogP: 2.73
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.35

## 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 IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)(Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1)NCC(O)CON=C(C1CC1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL41628
- Molecule type: Small molecule
- Molecular weight: 526.72
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 107.7
- LogP: 4.12
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DOPC-cholesterol liposome leakage in cell-free system at 0.1 to 1 uM after 45 mins
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1631232
- Molecule type: Protein
- Molecular weight: 2174.63
- Heavy atoms: 154
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 27
- TPSA: 927.44
- LogP: -5.33
- Rotatable bonds: 77
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1631233
- Molecule type: Protein
- Molecular weight: 2398.81
- Heavy atoms: 172
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 27
- TPSA: 990.6
- LogP: -3.02
- Rotatable bonds: 77
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of Vgamma9Vdelta2 T cell proliferation in human PBMC cells incubated for 72 hrs in presence of IL-2 by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Vgamma9Vdelta2 T cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCP(=O)(OCOC(=O)CC1CCCCC1)Oc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL5396225
- Molecular weight: 410.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: C/C(=C\CCP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc(C)cc1)CO
- Properties:
- ChEMBL ID: CHEMBL5429239
- Molecular weight: 384.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 replication in human MT4 cells assessed as reduction in reverse transcriptase at 25 uM after 8 days by Western blotting
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501187
- Molecule type: Small molecule
- Molecular weight: 563.74
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.59
- LogP: 3.76
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501188
- Molecule type: Small molecule
- Molecular weight: 547.74
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.36
- LogP: 4.79
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as cell growth inhibition by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CNc2nc(NCCCN3CCOCC3)cc(N3CCOCC3)n2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4635588
- Molecule type: Unknown
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 4.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6750; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNc1cc(N2CCNCC2)nc(NCc2cccc(-c3ccccc3)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL4635668
- Molecule type: Unknown
- Molecular weight: 487.7
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 68.35
- LogP: 4.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Elevation of forskolin-stimulated cAMP level in Fischer rat thyroid cells co-expressing YFP and human CFTR at 10 uM incubated for 10 mins by immunoassay
- Assay organism: Rattus norvegicus
- Assay cell type: Thyroid cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4087035
- Molecule type: Small molecule
- Molecular weight: 466.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.06
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.49

## 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: CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4079174
- Molecule type: Small molecule
- Molecular weight: 331.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as potassium ferric cyanide ion reducing power at 50 to 100 ug after 20 mins
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Sc1nc2cc(Cl)cc(Cl)c2o1
- Properties:
- ChEMBL ID: CHEMBL1797579
- Molecule type: Small molecule
- Molecular weight: 220.08
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 3.42
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: CCOC(=O)CSc1nnc2oc3c(Cl)cc(Cl)cc3n12
- Properties:
- ChEMBL ID: CHEMBL1797583
- Molecule type: Small molecule
- Molecular weight: 346.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.63
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to Pseudomonas aeruginosa Alg44 PilZ domain after 5 mins in presence of [32P]-c-di-GMP
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1231573
- Molecule type: Small molecule
- Molecular weight: 690.42
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 18
- TPSA: 349.62
- LogP: -3.05
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7690; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2398348
- Molecule type: Small molecule
- Molecular weight: 658.42
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 309.16
- LogP: -0.99
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.87