jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus stearothermophilus alpha glucosidase
- Assay organism: Geobacillus stearothermophilus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccc(-c2cnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL254145
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 134.96
- LogP: 0.17
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2410; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2cnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL254339
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 134.96
- LogP: 0.95
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in amyloid beta 40 content (unknown origin) expressed in HEK293 cells expressing APP K595N/M596L Swedish mutant at 10 uM after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)Nc3cccc(Cl)c3)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3808504
- Molecule type: Small molecule
- Molecular weight: 525.99
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 5.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## 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: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)Nc3ccc(Cl)cc3)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3808419
- Molecule type: Small molecule
- Molecular weight: 525.99
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 5.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as intranucleosomal hydrolysis of chromatin at 30 uM after 24 hrs by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(C=O)=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL515080
- Molecule type: Small molecule
- Molecular weight: 438.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.36

## 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/CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO
- Properties:
- ChEMBL ID: CHEMBL459202
- Molecule type: Small molecule
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.47

## 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: Inhibition of of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
- Assay organism: Homo sapiens
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccc(Cc3ccccc3C(F)(F)F)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4437635
- Molecule type: Unknown
- Molecular weight: 334.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.91
- LogP: 5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8350; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1ccccc1Cc1ccc(-c2csc(N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4534106
- Molecule type: Unknown
- Molecular weight: 296.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.14
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL4103748
- Molecule type: Small molecule
- Molecular weight: 457.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.66
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37030; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1ccc(COc2ccc3cc(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)c(=O)oc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4102954
- Molecule type: Small molecule
- Molecular weight: 549.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.89
- LogP: 5.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL1834676
- Preferred name: SPHAEROPSIDIN D
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

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

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human KAT2A (323 to 837 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates at 200 uM incubated for 1 hrs by liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase KAT2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## 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: O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 15442 assessed as growth inhibition at 1000 ug/mL after 24 hrs by disk diffusion assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Nc2ccc(Cl)cc2)c2c(=O)[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL2437000
- Molecule type: Small molecule
- Molecular weight: 286.72
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 2.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(N)c2nc[nH]c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL2436993
- Molecule type: Small molecule
- Molecular weight: 204.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.01
- LogP: 0.57
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LTA4H in C57BL/6 mouse assessed as reduction in LTB4 production pre-incubated for 30 mins before 5-(methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid stimulation for 30 mins by ELISA
- Assay organism: Mus musculus
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6150; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL140000
- Molecule type: Small molecule
- Molecular weight: 307.39
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 1.94
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: G-protein coupled receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4598390
- Molecule type: Unknown
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.18
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## 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 Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
- Properties:
- ChEMBL ID: CHEMBL5093828
- Molecule type: Unknown
- Molecular weight: 443.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodstream forms
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: S=C(Nc1cccnc1)NC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1652415
- Molecule type: Small molecule
- Molecular weight: 326.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.19
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1
- Properties:
- ChEMBL ID: CHEMBL522887
- Molecule type: Small molecule
- Molecular weight: 309.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.2
- LogP: 3.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)ccc1OC[C@H]2CCN
- Properties:
- ChEMBL ID: CHEMBL3403387
- Molecule type: Small molecule
- Molecular weight: 421.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.92
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CNCCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3402351
- Molecule type: Small molecule
- Molecular weight: 417.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.93
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticoagulant activity in human HepG2 cells assessed as accumulation of des-gamma carboxyprothrombin at 3.3 uM after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1098112
- Molecule type: Small molecule
- Molecular weight: 472.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.73
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## 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: COc1cc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2C(=S)Nc2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1094495
- Molecule type: Small molecule
- Molecular weight: 531.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.76
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse assessed as spontaneous motility and inspection activity after 5 mins by hole board test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL451299
- Molecule type: Small molecule
- Molecular weight: 324.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 2.06
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.87

## 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(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL458295
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0