jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL379446
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.45
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2690; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL205028
- Molecule type: Small molecule
- Molecular weight: 302.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL2377240
- Molecule type: Small molecule
- Molecular weight: 370.32
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.09
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56200; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C12C(=O)Nc1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL2377244
- Molecule type: Small molecule
- Molecular weight: 418.79
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.09
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL64004
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL432332
- Molecule type: Small molecule
- Molecular weight: 417.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.74
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CETP Inhibition Assay: A recombinant human CETP protein (manufactured by Roar Biomedical Inc.; 4.5 ng), the acceptor lipoprotein described in (2) above (32.5 μg) and 5,5'-dithio-bis-(2-nitrobenzoic acid) (7 mM, 15 μl) were taken in a 96 well plate and the total amount of the mixture was adjusted to 48.5 μl with the PBS solution. The test compound [DMSO solution (concentration: 0.15, 0.5, 1.5, 5, 15, 50, 150 and 500 μM); 1.5 μl] was added to each well and the mixture was incubated in a thermostatic bath at 37 °C. for 60 minutes. The reconstituted HDL (50 μl) described in (1) above was added to each well and the mixture was reacted in a thermostatic bath at 37 °C. for 60 minutes. The 96 well plate was moved onto ice and a precipitation reagent [a mixed solution of magnesium chloride (60 mM) and 0.1% dextran sulfate[1/1(v/v)]; 15 μl] was added to each well, and then the mixture was allowed to stand on ice for 15 minutes. The reaction solution (80 μl) in each well was moved to a filter plate and centrifuged at 1500 rpm for 1 minute, and the filtrate which passed through the filter was designated as the HDL fraction and the radioactivity thereof was measured with a scintillation counter.
- Assay organism: Homo sapiens
- Target name: Cholesteryl ester transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2nc(C3CCN(c4ncc(OCC(C)(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3906719
- Molecule type: Small molecule
- Molecular weight: 750.83
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.83
- LogP: 8
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.3; units nM; pChEMBL 7.41; comment 389866
- type IC50; relation =; value 22.3; units nM; pChEMBL 7.65; comment 389867
- type IC50; relation =; value 28.5; units nM; pChEMBL 7.54; comment 389868

## Query Molecule B
- Canonical SMILES: CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3975279
- Molecule type: Small molecule
- Molecular weight: 734.83
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.6
- LogP: 9.17
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]MK-801 from NMDA receptor from pig brain cortex membrane at 10 uM
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2C[C@H]3CC[C@H](OC)[C@@H]2CN3Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL393734
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.78

## 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: COc1ccc(CN2C[C@H]3CC[C@@H](OC)[C@@H]2CN3Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL236866
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against V-79 chinese hamster lung fibroblasts (3 hr drug exposure time) by clonogenic assay
- Assay organism: Cricetulus griseus
- Assay cell type: V79
- Target name: V79
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL123893
- Molecule type: Small molecule
- Molecular weight: 559.24
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 4.05
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CSCCO
- Properties:
- ChEMBL ID: CHEMBL277871
- Molecule type: Small molecule
- Molecular weight: 92.16
- Heavy atoms: 5
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 0.34
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS coronavirus 3C-like protease R188I mutant by HPLC
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL502892
- Molecule type: Small molecule
- Molecular weight: 671.79
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 252.44
- LogP: -2.92
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL479724
- Molecule type: Small molecule
- Molecular weight: 570.69
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 203.11
- LogP: -1.79
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/Cullin-4A/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4094346
- Molecule type: Small molecule
- Molecular weight: 785.28
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 194.05
- LogP: 3.68
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- 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: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCc2cccc3c2CN(C2CCC(=O)N(C)C2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
- Properties:
- ChEMBL ID: CHEMBL4226408
- Molecule type: Small molecule
- Molecular weight: 812.93
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 193.47
- LogP: 6.47
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in chicken fertilized egg chorioallantoic membrane assessed as appearance of less dense microvasculature at 2 uM after 48 hrs by stereomicroscopic analysis
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CO[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4467289
- Molecule type: Unknown
- Molecular weight: 704.72
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 271.59
- LogP: -2.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: C[C@]12O[C@H]1[C@@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4561216
- Molecule type: Unknown
- Molecular weight: 492.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 167.67
- LogP: -1.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/Cyclin A
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=c1[nH]c(=S)c2c(Cc3nn4c(COc5ccc(Cl)cc5)nnc4s3)n[nH]c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL563733
- Molecule type: Small molecule
- Molecular weight: 462.97
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.57
- LogP: 4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: Sc1nn2c(Cc3ccccc3)nnc2s1
- Properties:
- ChEMBL ID: CHEMBL550856
- Molecule type: Small molecule
- Molecular weight: 248.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.08
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4635250
- Molecule type: Unknown
- Molecular weight: 444.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## 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 TDI; comment Active

## Query Molecule B
- Canonical SMILES: CCCCOP(=O)(OCCCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4633026
- Molecule type: Unknown
- Molecular weight: 500.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 7.02
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 Bal infected in human PBMC assessed as incorporation of [methly-3H]dTTP to viral DNA after 7 days by reverse transcriptase activity in presence of 20% human serum albumin
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1213165
- Preferred name: DOLUTEGRAVIR SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: -2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
- Properties:
- ChEMBL ID: CHEMBL204656
- Preferred name: ELVITEGRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.76
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza B virus (B/Ohio/01/2005(Victoria)) neuraminidase after 30 mins by fluorescence analysis
- Assay organism: Influenza B virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL466246
- Preferred name: LANINAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 346.34
- Heavy atoms: 24
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 187.22
- LogP: -2.92
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL467058
- Preferred name: LANINAMIVIR OCTANOATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 472.54
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 193.29
- LogP: -0.01
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Cc1n[nH]c(=S)n1/N=C/Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5559252
- Molecular weight: 354.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.43
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20270; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: Oc1ccccc1Cc1n[nH]c(=S)n1/N=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5549957
- Molecular weight: 299.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.99
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.58