jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GLP1 receptor expressed in BHK cells assessed as cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Nc1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL398714
- Molecule type: Small molecule
- Molecular weight: 348.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 101; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1cnc(Sc2nc3cc(Cl)c(Cl)cc3nc2C(F)(F)F)s1
- Properties:
- ChEMBL ID: CHEMBL261639
- Molecule type: Small molecule
- Molecular weight: 396.25
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.67
- LogP: 5.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist potency at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization by FLIPR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3084457
- Molecule type: Small molecule
- Molecular weight: 439.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.79
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.05; units nM; pChEMBL 10.3

## Query Molecule B
- Canonical SMILES: C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3084460
- Molecule type: Small molecule
- Molecular weight: 455.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 44.02
- LogP: 1.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha1H T-type calcium channel expressed in HEK293 cells by patch clamp technique
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL269980
- Molecule type: Small molecule
- Molecular weight: 572.13
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 6.18
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CN(C)C(=O)OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL272128
- Molecule type: Small molecule
- Molecular weight: 588.08
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.32
- LogP: 4.69
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Post-emergence phytotoxicity against Zea mays (maize) assessed as mortality at 6.3 g a.i/10 a applied 11 days after germination as foliar spray
- Assay organism: Zea mays
- Target name: Zea mays
- Target type: ORGANISM
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289316
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.54
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2289324
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.77
- LogP: 3.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to full-length human CDK2 expressed in Escherichia coli BL21 (DE3) pLysS cells at 5 mM by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL178852
- Molecule type: Small molecule
- Molecular weight: 236.09
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## 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: Brc1cn[nH]c1
- Properties:
- ChEMBL ID: CHEMBL4440111
- Molecule type: Unknown
- Molecular weight: 146.97
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 1.17
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 48 hrs by propidium iodide fluorescence 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: COc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccc(Cl)cc5)cc4)cc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL4584929
- Molecule type: Unknown
- Molecular weight: 498.99
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 7.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17200; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccc(OC)c(OC)c5)cc4)cc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL4462971
- Molecule type: Unknown
- Molecular weight: 524.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.75
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as increase in caspase-9 levels at 1 uM incubated for 12 hrs by spectrofluorometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3OC2c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)on2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4583969
- Molecule type: Unknown
- Molecular weight: 690.58
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.81
- LogP: 7.03
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## 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: COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4463756
- Molecule type: Unknown
- Molecular weight: 640
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 157.25
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on CB1-dependent cannabinoid-mediated hypomobility in Swiss Webster mouse at 10 mg/kg, ip in presence of 10 mg/kg, ip CB1 receptor antagonist AM251
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCP(=O)(F)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL333149
- Preferred name: ISOPROPYL DODECYLFLUOROPHOSPHONATE
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.49
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## 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: CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL1222317
- Molecule type: Small molecule
- Molecular weight: 522.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.07
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VEGFR-2 expressed in Sf21 insect cells incubated for 60 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CCCn3c2nc2c(cnn2C)c3=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5396154
- Molecular weight: 382.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.4
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.18; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=N\c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5438045
- Molecular weight: 415.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 94.62
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL427518
- Molecule type: Small molecule
- Molecular weight: 419.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.11
- LogP: 2.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL494427
- Molecule type: Small molecule
- Molecular weight: 439.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vesicular stomatitis virus infected in primary rabbit kidney cells assessed as inhibition of virus-induced cytopathogenicity
- Assay organism: Vesicular stomatitis virus
- Assay cell type: kidney
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(COc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3249381
- Molecule type: Small molecule
- Molecular weight: 364.35
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.01
- LogP: -0.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## 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: C=CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3249374
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.01
- LogP: -2.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-2 degradation after 30 min
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2261077
- Molecule type: Protein
- Molecular weight: 349.39
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 132.96
- LogP: -0.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL214381
- Preferred name: DIPROTIN A
- Molecule type: Protein
- Molecular weight: 341.45
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.73
- LogP: 0.97
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PPC1 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PPC-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3326468
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cccc3[nH]c(-c4ccccc4)nc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3326467
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.37
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication after 72 hrs by PCR analysis
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 99450; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: C=CCc1ccc2c(c1)-c1cc([C@@H](O)[C@H](C)O)ccc1Oc1ccc(CC=C)cc1-c1cc([C@@H](O)[C@H](C)O)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL2346744
- Preferred name: (7'R,8'S,7'R,8'S)-ERYTHRO-STREBLUSLIGNANOL G
- Molecule type: Small molecule
- Molecular weight: 564.68
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 7.2
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.04