jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat articular chondrocytes assessed as decrease in cell viability at 1.56 to 25 uM after 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(NN)c1ccc2cc(/C=C/c3ccc(F)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4130140
- Molecule type: Small molecule
- Molecular weight: 305.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.9
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## 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: N=C(NN)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4127801
- Molecule type: Small molecule
- Molecular weight: 287.37
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.9
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Erwinia amylovora DSM 50901
- Assay organism: Erwinia amylovora
- Target name: Erwinia amylovora
- Target type: ORGANISM
- Target organism: Erwinia amylovora

## Reference Molecule A
- Canonical SMILES: O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL1669588
- Preferred name: EUTYPOID E
- Molecule type: Small molecule
- Molecular weight: 314.29
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## 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: O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1669585
- Preferred name: EUTYPOID B
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at VDR in human primary hepatocytes assessed as upregulation of CYP3A4 mRNA expression at 10 uM after 24 hrs by qRT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2nc(SC)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3822867
- Molecule type: Small molecule
- Molecular weight: 282.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.01
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## 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: COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3823873
- Molecule type: Small molecule
- Molecular weight: 268.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.91
- LogP: 3.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in cell viability 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: COCOc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
- Properties:
- ChEMBL ID: CHEMBL4537024
- Molecule type: Unknown
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.56
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OCOC)c1
- Properties:
- ChEMBL ID: CHEMBL1734430
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from rat delta opioid receptor transfected in C6 cells by liquid scintillation counting assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3759663
- Molecule type: Protein
- Molecular weight: 678.84
- Heavy atoms: 47
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: 0.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3759294
- Molecule type: Protein
- Molecular weight: 694.88
- Heavy atoms: 48
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 205.74
- LogP: 1.67
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
- Assay organism: Meleagris gallopavo
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Meleagris gallopavo

## Reference Molecule A
- Canonical SMILES: BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
- Properties:
- ChEMBL ID: CHEMBL2029008
- Molecule type: Unknown
- Molecular weight: 1262.21
- Heavy atoms: 84
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 347.41
- LogP: 6.4
- Rotatable bonds: 39
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL435402
- Molecule type: Small molecule
- Molecular weight: 473.3
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 232.6
- LogP: -1.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 LAI with RT L100I and K103N mutation in MT4 cells by EGFP based replication assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL242408
- Molecule type: Small molecule
- Molecular weight: 382.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.65
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21.1; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C\C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL231282
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.39
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Vasoactive intestinal polypeptide receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(C)(C)C)cc(-c2cccc(N(C)C)c2)c1CO
- Properties:
- ChEMBL ID: CHEMBL1956419
- Molecule type: Small molecule
- Molecular weight: 325.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## 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: N#Cc1c(NC(=O)CC2Cc3ccccc3O2)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL1956441
- Molecule type: Small molecule
- Molecular weight: 338.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.12
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 72 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: CC(c1ccccc1)N1C(=O)/C(=C\c2ccc3ccccc3n2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL260144
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC(c1ccccc1)N1C(=O)/C(=C\c2ccccn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL408622
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial membrane potential loss in human Jurkat cells at 1 uM incubated for 24 hrs in presence of doxorubicin by JC-1 staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nncn1-2
- Properties:
- ChEMBL ID: CHEMBL5570653
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.88
- LogP: 3.16
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- 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: Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4439259
- Preferred name: AZD-7648
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 380.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.16
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against drug-sensitive ring-stage Plasmodium falciparum 3D7 infected in human O+ erythrocytes assessed as inhibition of parasite growth by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(C2C=C(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc3cccc4cccnc34)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1288846
- Molecule type: Small molecule
- Molecular weight: 642.75
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.48
- LogP: 5.61
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## 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

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc3cccc4cccnc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1289720
- Molecule type: Small molecule
- Molecular weight: 542.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 129.65
- LogP: 5.08
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK12/cyclinK (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
- Assay organism: Homo sapiens
- Target name: CDK12/Cyclin K
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL5560216
- Molecular weight: 370.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.45
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL5561542
- Molecular weight: 318.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS CoV-2 USA-WA1/2020 clinical isolate infected in human Calu-3 cells assessed as reduction in viral infection
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(OC)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5612604
- Molecular weight: 835.95
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 213.14
- LogP: 7.3
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5613471
- Molecular weight: 812.95
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 227.7
- LogP: 7.02
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type Hepatitis B virus infected in human HuH7 cells
- Assay organism: Hepatitis B virus
- Assay cell type: Huh-7
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.O
- Properties:
- ChEMBL ID: CHEMBL5314362
- Preferred name: ENTECAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.3
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 161.55
- LogP: -1.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL2326504
- Molecule type: Small molecule
- Molecular weight: 279.28
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: -0.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4'-hydroxylation
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)c3ccccc3)nc(-c3ccccc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3322624
- Molecule type: Small molecule
- Molecular weight: 588.62
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 171.13
- LogP: 2.66
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## 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: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-n3cc(C)cn3)nc(-c3ccccc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3322622
- Molecule type: Small molecule
- Molecular weight: 549.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 159.85
- LogP: 1.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0