jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MHC
- Label type: binary
- Binary semantics: activity
- Assay description: Protective activity against Daboia russellii venom-induced hemorrhage in Swiss albino mouse at 100 mmol, iv assessed as hemorhagic lesion by measuring minimal hemolytic dose administered immediately after venom injection measured after 24 hrs (Rvb =5 ug)
- Assay organism: Daboia russelii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C=O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3787035
- Molecule type: Small molecule
- Molecular weight: 166.18
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.6
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- 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 MHC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3786364
- Molecule type: Small molecule
- Molecular weight: 181.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.05
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

## 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: Inhibition of cPLA2 alpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytosolic phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL30108
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 5.93
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL205892
- Molecule type: Small molecule
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 5.89
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against membrane bound human aminopeptidase P
- Target name: Xaa-Pro aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL311875
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.06
- LogP: -1.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL309274
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.75
- LogP: -1.3
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against Homo sapiens (human) HCT116 cells assessed as cell growth inhibition after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[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@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2296498
- Molecule type: Small molecule
- Molecular weight: 921.08
- Heavy atoms: 64
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 19
- TPSA: 307.37
- LogP: -1.78
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.09

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[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@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2296499
- Molecule type: Small molecule
- Molecular weight: 935.11
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 19
- TPSA: 296.37
- LogP: -1.13
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against K562 cells expressing Bcr-Abl
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Bcr/Abl fusion protein
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL1642
- Preferred name: IMATINIB MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 589.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 140.65
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL377346
- Molecule type: Small molecule
- Molecular weight: 506.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 6.14
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dengue virus 2 full length NS5 RNA-dependent RNA polymerase assessed as reduction in elongation activity incubated for 1 hr
- Assay organism: dengue virus type 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(CC(=O)O)NC(=O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4785284
- Molecule type: Unknown
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23200; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: O=C(NCC1(C(=O)O)CC1)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4750908
- Molecule type: Unknown
- Molecular weight: 516.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant mouse nNOS overexpressed in Escherichia coli assessed as inhibition constant
- Assay organism: Mus musculus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL594682
- Molecule type: Small molecule
- Molecular weight: 371.5
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 1.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## 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: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL480419
- Molecule type: Small molecule
- Molecular weight: 371.5
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 1.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Proapoptotic activity against A431 cells at 10 uM by PARP assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL416439
- Molecule type: Small molecule
- Molecular weight: 403.94
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.07
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.35

## 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: CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41910
- Molecule type: Small molecule
- Molecular weight: 389.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.63
- LogP: 5.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human DNA topoisomerase 1 assessed as induction of enzyme-dependent DNA cleavage relative to 1 uM camptothecin
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCCCCCCCCCCCNCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2
- Properties:
- ChEMBL ID: CHEMBL604264
- Molecule type: Small molecule
- Molecular weight: 519.13
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.94
- LogP: 6.56
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.17

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
- Properties:
- ChEMBL ID: CHEMBL126159
- Preferred name: LMP-744
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 452.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.25
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom Tyrosinase by using L-DOPA as substrate by spectrophotometric assay
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=c1cc(CSc2nnc(-c3ccccc3)n2NCc2ccc(O)cc2O)occ1O
- Properties:
- ChEMBL ID: CHEMBL4069921
- Molecule type: Small molecule
- Molecular weight: 438.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 133.64
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=c1cc(CSc2nnc(-c3ccc(F)cc3)o2)occ1O
- Properties:
- ChEMBL ID: CHEMBL5647215
- Molecular weight: 320.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.36
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 200 ug/ml
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1807906
- Molecule type: Small molecule
- Molecular weight: 446.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 91.49
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## 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: CCCCc1ccc(NC(=O)Nc2ccc(C3NC(=S)NC(C)=C3C(=O)OCC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1808140
- Molecule type: Small molecule
- Molecular weight: 466.61
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 91.49
- LogP: 5.03
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## 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: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4518492
- Molecule type: Unknown
- Molecular weight: 407.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.17
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4448325
- Molecule type: Unknown
- Molecular weight: 381.26
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.17
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 10
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Osteoclast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(F)c(Cl)c3)s2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4174865
- Molecule type: Small molecule
- Molecular weight: 406.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## 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: Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C)cc3C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4170383
- Molecule type: Small molecule
- Molecular weight: 368.46
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HT-29 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL560131
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1480; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL1224640
- Molecule type: Small molecule
- Molecular weight: 462.59
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 6.69
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 JPN/TY/WK-521 infected in Vero E6 cells assessed as inhibition of viral replication preincubated with cells for 1 day followed by viral infection and measured after 3 to 4 days by qRT-PCR analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=S)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5416788
- Molecular weight: 669.77
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5438511
- Molecular weight: 653.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 137.57
- LogP: 3.21
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.52