jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED90
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose for interruption of pregnancy in greater than 90% of the monkeys; IN-Inactive
- Assay organism: Cercopithecidae
- Target name: Monkey
- Target type: ORGANISM
- Target organism: Cercopithecidae

## Reference Molecule A
- Canonical SMILES: CC12O[C@]13CCC1C(CCC4(C)C1CC[C@]4(C)O)C3(C)Cc1cnoc12
- Properties:
- ChEMBL ID: CHEMBL173741
- Molecule type: Small molecule
- Molecular weight: 357.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.79
- LogP: 4.21
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.71

## 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 MED90; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)[C@H](C#N)CC2(C)C1=CCC1C2CCC2(C)C1CC[C@]2(C)O
- Properties:
- ChEMBL ID: CHEMBL173543
- Molecule type: Small molecule
- Molecular weight: 355.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## 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 inhibition of cell growth incubated for 24 hrs by SRB 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: O[C@H](CN1CCc2ccccc2C1)Cn1ccc2ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL5631098
- Molecular weight: 385.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60050; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
- Properties:
- ChEMBL ID: CHEMBL5630555
- Molecular weight: 401.3
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 48.63
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human recombinant carbonic anhydrase I
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(S)=NC(Cc2c[nH]cn2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL143891
- Molecule type: Small molecule
- Molecular weight: 516.61
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 179.63
- LogP: 1.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- 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; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N=C=S)cc1
- Properties:
- ChEMBL ID: CHEMBL144818
- Molecule type: Small molecule
- Molecular weight: 214.27
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.52
- LogP: 1.07
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes
- Assay cell type: U-937
- Target name: Cysteinyl leukotriene receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1(CS[C@H](CCc2ccc(C(F)(F)F)cc2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL84841
- Molecule type: Small molecule
- Molecular weight: 636.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.19
- LogP: 10.45
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.67; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: O=C(O)CC1(CS[C@H](CCc2ccccc2C2(O)CCC2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL315973
- Molecule type: Small molecule
- Molecular weight: 638.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 9.81
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746559
- Molecule type: Unknown
- Molecular weight: 307.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.29
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 341; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4782122
- Molecule type: Unknown
- Molecular weight: 393.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.06
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition of cell growth incubated for 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Br-].c1ccc(C[n+]2c3c(-c4ccccc4)nc(C4CC4)cc3n3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4860537
- Molecule type: Unknown
- Molecular weight: 456.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 21.18
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31100; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC[n+]1c2c(C)nc(C(C)(C)C)cc2n2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL4870832
- Molecule type: Unknown
- Molecular weight: 395.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 21.18
- LogP: 0.4
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on alpha tubulin expression in human PC3 cells at 10 uM incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(CO)cc3)nc21)NO
- Properties:
- ChEMBL ID: CHEMBL4780827
- Molecule type: Unknown
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.63
- LogP: 2.28
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.24

## 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: Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4787267
- Molecule type: Unknown
- Molecular weight: 441.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 157.2
- LogP: 1.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccn1)C3)CO2
- Properties:
- ChEMBL ID: CHEMBL357985
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.05
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 61.6; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCOc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccc1)C3)CO2
- Properties:
- ChEMBL ID: CHEMBL147477
- Molecule type: Small molecule
- Molecular weight: 395.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GSK 3alpha Enzyme Inhibition: The inhibitory activities of test compounds against the GSK 3α enzyme isoform (Invitrogen), were evaluated by determining the level of activation/phosphorylation of the target peptide. The GSK3-α protein (500 ng/mL, 2.5 μL) was mixed with the test compound (2.5 μL at either 4 μg/mL, 0.4 μg/mL, 0.04 μg/mL, or 0 μg/mL) for 2 hr at RT. The FRET peptide (8 μM, 2.5 μL), which is a phosphorylation target for GSK3α, and ATP (40 μM, 2.5 μL) were then added to the enzyme/compound mixture and the resulting mixture incubated for 1 hr. Development reagent (protease, 5 μL) was added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3701217
- Molecule type: Small molecule
- Molecular weight: 583.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.99
- LogP: 8.6
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## 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 Kd; relation =; value 20000; units nM; pChEMBL 4.7; comment 733146

## Query Molecule B
- Canonical SMILES: COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL3695569
- Molecule type: Small molecule
- Molecular weight: 578.67
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.4
- LogP: 7.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4637373
- Molecule type: Unknown
- Molecular weight: 412.16
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 3.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33800; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4635765
- Molecule type: Unknown
- Molecular weight: 371.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in human MRC-5 cells assessed as parasite growth
- Assay organism: Trypanosoma cruzi
- Assay cell type: MRC5
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc(C(F)(F)F)cn2)CCn2cc([N+](=O)[O-])nc2O1
- Properties:
- ChEMBL ID: CHEMBL5089586
- Molecule type: Unknown
- Molecular weight: 358.28
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.31
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(OC(F)(F)F)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4094088
- Molecule type: Small molecule
- Molecular weight: 359.26
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.65
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of oxygen-induced retinal angiogenesis in Sprague-Dawley rat dosed in right eye at stage at P9 and P11 during ischemic phase that follows oxygen exposure by epifluorescent microscopy
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4521389
- Molecule type: Unknown
- Molecular weight: 620.62
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 202.33
- LogP: 2.2
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)NC3CCCC3)C2)C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4548360
- Molecule type: Unknown
- Molecular weight: 630.77
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 179.06
- LogP: 2.08
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KYSE-70 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KYSE-70
- Target name: KYSE-70 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4865016
- Molecule type: Unknown
- Molecular weight: 504.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 7.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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 29550; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)[nH]3)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4860176
- Molecule type: Unknown
- Molecular weight: 510.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human adenosine A3 receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL352192
- Molecule type: Small molecule
- Molecular weight: 460.45
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.63
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL350830
- Molecule type: Small molecule
- Molecular weight: 495.34
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.17
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse B16F10 cells assessed as reduction in cell viability at 50 uM after 24 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL4542422
- Molecule type: Unknown
- Molecular weight: 426.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.47
- LogP: 5.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.15

## 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: O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc4c(c3)OCCO4)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473153
- Molecule type: Unknown
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0