jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of glycogen phosphorylase b in rabbit skeletal muscle using glycogen substrate and glucose-1-phosphate by Lineweaver-Burk plot method
- Assay organism: Oryctolagus cuniculus
- Target name: Glycogen phosphorylase, muscle form
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nc(-c2ccc3ccccc3c2)no1
- Properties:
- ChEMBL ID: CHEMBL2418620
- Molecule type: Small molecule
- Molecular weight: 401.38
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 158.17
- LogP: -0.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2ccc3ccccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL2418617
- Molecule type: Small molecule
- Molecular weight: 401.38
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 158.17
- LogP: -0.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HOP-92 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: HOP-92
- Target name: HOP-92
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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 IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IL6-induced STAT1 phosphorylation at Y701 in CD4+ T lymphocytes isolated from C57BL/6J mouse preincubated for 2 hrs followed by activation with plate-bound anti-CD3/anti-CD28 and IL6 for 15 mins by Western blot analysis
- Assay organism: Mus musculus
- Target name: Signal transducer and activator of transcription 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(c2ccccc2)c2ccc(I)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3109331
- Molecule type: Small molecule
- Molecular weight: 993.82
- Heavy atoms: 62
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 157.85
- LogP: 9.56
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.05

## 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: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(C)(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3741039
- Molecule type: Small molecule
- Molecular weight: 805.85
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 157.85
- LogP: 7.25
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=N[C@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4102356
- Molecule type: Small molecule
- Molecular weight: 275.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.52
- LogP: 1.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11540; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: O=C1C[C@H]2O[C@H](CCl)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL4104469
- Molecule type: Small molecule
- Molecular weight: 192.6
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against EV71 assessed as reduction in viral replication after 72 hrs by CellTiter-glo luminescent cell viability assay
- Assay organism: Enterovirus A71
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1630221
- Molecule type: Small molecule
- Molecular weight: 290.28
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: -1.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: c1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL3983109
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.84
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in cumulative water intake in Wistar rat at 0.1 to 10 mg/kg, ip after 1440 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL410727
- Molecule type: Small molecule
- Molecular weight: 522.26
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 7.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## 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: Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL574046
- Molecule type: Small molecule
- Molecular weight: 468.94
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic affinity against Alpha-1B adrenergic receptor was determined in isolated spleen tissue from rat
- Assay tissue: Spleen
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL423294
- Preferred name: CYCLAZOSIN
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.69; units nM; pChEMBL 9.16

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL29591
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 106.95
- LogP: 3.41
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human T-24 cells co-expressing GFP assessed as reduction in cell viability at 10 pM after 4 hrs by eFluor 780 fixable viability dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL4792121
- Molecule type: Unknown
- Molecular weight: 417.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 4.31
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

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

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

## Query Molecule B
- Canonical SMILES: C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL4754419
- Molecule type: Unknown
- Molecular weight: 453.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 4.9
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against human peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL25259
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 6.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL186179
- Preferred name: MURAGLITAZAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 516.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.33
- LogP: 5.37
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of UHRF1 (unknown origin) by FRET assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase UHRF1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2c(n1)NCCC2
- Properties:
- ChEMBL ID: CHEMBL1876546
- Molecule type: Small molecule
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 45100; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: Cc1ccnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL5286019
- Molecular weight: 107.16
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 1.7
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDC25A
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)OC(CO)C1=O
- Properties:
- ChEMBL ID: CHEMBL2062707
- Molecule type: Small molecule
- Molecular weight: 473.65
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.86
- LogP: 5.7
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6860; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O
- Properties:
- ChEMBL ID: CHEMBL2062598
- Molecule type: Small molecule
- Molecular weight: 492.1
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 6.65
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Acinetobacter lwoffii assessed as percent susceptible isolates by CLSI M7-A7 method
- Assay organism: Acinetobacter lwoffii
- Target name: Acinetobacter lwoffii
- Target type: ORGANISM
- Target organism: Acinetobacter lwoffii

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL1201760
- Preferred name: BESIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.56
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of hydrogen peroxide-induced cell death of BALB/c mouse thymocytes preincubated for 30 mins before hydrogen peroxide challenge measured after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Thymocyte
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL329033
- Molecule type: Small molecule
- 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: 0.55

## 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: Oc1cc(O)cc(/C=C/c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL101506
- Preferred name: PINOSYLVIN
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescent-Peptide Cleavage Assay: BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 in Complex with a Hydroxyethylamine Transition-state Inhibitor, Journal of Molecular Biology 2006, 355, 249-261. The pro-enzyme was stored at 4 C. at a concentration of 70 ug/ml.A fluorescent peptide with the amino acid sequence WS EVNLD AEFRC-MR121 was synthesised and a stock solution of 1.5 mM in DMSO prepared and stored at -20 C. MR121 is a fluorophore with an excitation wavelength of 630 nm and emission wavelength of 695 nm. The MR121 fluorescence is quenched by the N-terminal tryptophan until the peptide is cleaved by BACE2.Assays were all made in a Corning 384-well black polystyrene non-binding surface microtitre plate with clear flat bottom and using a Plate:Vision (Perkin Elmer) fluorescence reader. To perform the assay an 80 nM solution of BACE2 was prepared in assay buffer.
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Cl)c(C)cc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3649708
- Molecule type: Small molecule
- Molecular weight: 432.93
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.95
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46; comment 261973

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)C(=O)C3(C)C)c2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL3649697
- Molecule type: Small molecule
- Molecular weight: 393.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.51
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc([18F])nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL2401777
- Molecule type: Small molecule
- Molecular weight: 460.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## 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 Drug uptake; comment Active
- type Drug uptake; comment Active
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cn(CC[18F])nn2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2064554
- Molecule type: Small molecule
- Molecular weight: 428.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: 0.98
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0