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: Compound was tested for its anti tumor activity against L1210 cells
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)N=C2C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]4C[C@@]34C2=C1O
- Properties:
- ChEMBL ID: CHEMBL58712
- Molecule type: Small molecule
- Molecular weight: 374.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.5
- LogP: 1.91
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL293412
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.7
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL458899
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 180.3
- LogP: 0.3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)cc2)C[C@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL516827
- Molecule type: Small molecule
- Molecular weight: 478.54
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 160.07
- LogP: 0.6
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.53
## 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 procaspase-4 cleavage at 3 uM after 24 hrs by immunoblotting analysis
- 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: CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425660
- Molecule type: Small molecule
- Molecular weight: 598.69
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.04
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## 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: COc1ccc(C(=O)OC2=C(C(C)C)C(=O)C3=C(C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]3OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2204430
- Molecule type: Small molecule
- Molecular weight: 524.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human V1a receptor transfected in HEK293 cells at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2/N=N/c2ccccc2C(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5419807
- Molecular weight: 1200.28
- Heavy atoms: 87
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 491.73
- LogP: -2.65
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## 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: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2/N=N\c2ccccc2C(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5412002
- Molecular weight: 1200.28
- Heavy atoms: 87
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 491.73
- LogP: -2.65
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human HeLa cells assessed as increase in intracellular ROS level at 5 uM incubated for 1 hr in dark followed by irradiation with visible light for 1 hr under hypoxic condition by DCFH-DA staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5093065
- Molecule type: Unknown
- Molecular weight: 416.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.28

## 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: CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](C)cc1)C=C2C
- Properties:
- ChEMBL ID: CHEMBL5091646
- Molecule type: Unknown
- Molecular weight: 346.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.27
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CHO-K1 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-K1
- Target name: CHO-K1
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: O=C(Cn1cc(CSc2nc3cc(OC(F)F)ccc3[nH]2)nn1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4786759
- Molecule type: Unknown
- Molecular weight: 436.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62900; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL65606
- Preferred name: TMPYP4
- Molecule type: Small molecule
- Molecular weight: 678.84
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.88
- LogP: 6.62
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 4
- Fraction Csp3: 0.09
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59000; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
- Properties:
- ChEMBL ID: CHEMBL96148
- Molecule type: Small molecule
- Molecular weight: 487.38
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 169.18
- LogP: -0.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of LPS-induced iNOS expression in mouse BV-2 cells at 1.25 to 10 uM preincubated for 1 hr followed by LPS stimulation for 24 hrs by western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@]2(C)CC[C@@H]3[C@H]([C@@H]4[C@H](C)CC[C@@H]42)C3(C)C)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5091170
- Molecule type: Unknown
- Molecular weight: 534.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## 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: CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)[C@@H](OC(C)=O)[C@H](O[C@@]2(C)CC[C@@H]3[C@H]([C@@H]4[C@H](C)CC[C@@H]42)C3(C)C)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5093608
- Molecule type: Unknown
- Molecular weight: 534.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse P388 cells after 5 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@H]([C@H]1Cc3ccccc3CN1C(=O)OC(C)(C)C)N(C)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C2
- Properties:
- ChEMBL ID: CHEMBL248154
- Molecule type: Small molecule
- Molecular weight: 648.63
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.54
- LogP: 6.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)N1C
- Properties:
- ChEMBL ID: CHEMBL248307
- Molecule type: Small molecule
- Molecular weight: 496.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.54
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H716
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC(F)(F)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5409189
- Molecular weight: 472.61
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.48

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5431752
- Molecular weight: 422.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human BACE1 using fluorogenic 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-ArgLys(2, 4-dinitrophenyl)-Arg-Arg-NH2 as substrate measured every 5 mins for 120 mins by CFA
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1cnn(C)c1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5170123
- Molecular weight: 514.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.98
- LogP: 5.68
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cn1cc(CN(C(=O)CCCN2C(N)=Nc3ccc(Oc4ccccc4)cc3C2CC2CCCCC2)C2CCCCC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5209049
- Molecular weight: 596.82
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.98
- LogP: 7.63
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in mouse HT22 cells assessed as reduction of glutamate-induced oxidative stress after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL520546
- Preferred name: QUERCETIN GLUCURONIDE
- Molecule type: Small molecule
- Molecular weight: 478.36
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 227.58
- LogP: -0.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## 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: COC(=O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL468872
- Molecule type: Small molecule
- Molecular weight: 492.39
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 216.58
- LogP: -0.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase positive VZV OKa infected in HEL cells by plaque formation assay
- Assay organism: Human herpesvirus 3 strain Oka vaccine
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1640; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2C[C@@H](CO)OCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL419692
- Molecule type: Small molecule
- Molecular weight: 319.21
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 176.58
- LogP: -1.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphorylation preincubated for 1 hr by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL3800081
- Molecule type: Small molecule
- Molecular weight: 486.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.44
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CC(C)(C)CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F
- Properties:
- ChEMBL ID: CHEMBL3799342
- Molecule type: Small molecule
- Molecular weight: 473.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.55
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against axenic amastigote form of Leishmania infantum MCAN/ES/2001/UCM-10 after 72 hrs by haemocytometric analysis
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: Br.NCCCNCCN1CCNCc2cccc(n2)CNCC1
- Properties:
- ChEMBL ID: CHEMBL2335503
- Molecule type: Small molecule
- Molecular weight: 387.37
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 78.24
- LogP: 0.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.52

## 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 29800; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: Br.NCCN1CCNCc2cccc(n2)CNCC1
- Properties:
- ChEMBL ID: CHEMBL2335499
- Molecule type: Small molecule
- Molecular weight: 330.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 66.21
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.54