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: Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in Escherichia coli preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2012939
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 4.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3760; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2012938
- Preferred name: VIALININ A
- Molecule type: Small molecule
- Molecular weight: 562.57
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 6.14
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug accumulation in bacterial artificial chromosome-mediated transgenic mouse model plasma at 3 to 10 mg/kg,po QD for 21 days and measured 8 hrs post last dose by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cn2cc(NC(=O)c3cnc(N4CC[C@@H](NC5CC5)C4)cn3)cc(F)c2n1
- Properties:
- ChEMBL ID: CHEMBL5440542
- Molecular weight: 395.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.45
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
- Properties:
- ChEMBL ID: CHEMBL4290141
- Preferred name: BRANAPLAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.95
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus tubulin assembly
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O)c(OC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL470242
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## 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: COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL508292
- Preferred name: VELUTIN
- Molecule type: Small molecule
- Molecular weight: 314.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aequorin-Based Luminescent Assay : An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 μM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief trypsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.All compounds were diluted in HBSS plus 10 mM HEPES (pH7.5) and 0.1% BSA. To test the agonist activity, 100 μl of cells were injected into the tubes with 20 μl of compounds. For antagonist assays, 80 μl cells were incubated in the tubes with 20 μl different concentrations of antagonists at room temperature for 20 minutes, and then 100 μl of recombinant PK2 were injected. The IC50 obtained from the assays were then converted to Ki values using the formula: IC50/(1+[PK2]/EC50PK2).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(CNCC(C)C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL6017920
- Molecular weight: 511.01
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 5.2
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 43.5; units nM; pChEMBL 7.36; comment 956499

## Query Molecule B
- Canonical SMILES: COc1cc(CN2CCOC(C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5958161
- Molecular weight: 521.03
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.47
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST fused Bcl-xL binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
- Target name: Bcl2-associated agonist of cell death
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
- Properties:
- ChEMBL ID: CHEMBL453380
- Molecule type: Small molecule
- Molecular weight: 541.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.46
- LogP: 5.69
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11360; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)N(c2ccccc2)C2CCCCC2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL516633
- Molecule type: Small molecule
- Molecular weight: 518.66
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.44
- LogP: 6.36
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV by cell based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)N(C)C)n2Cc1cc([N+](=O)[O-])ccc1F
- Properties:
- ChEMBL ID: CHEMBL2043160
- Molecule type: Small molecule
- Molecular weight: 527.53
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 147.41
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)c(-c1ccc(C)[nH]c1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F
- Properties:
- ChEMBL ID: CHEMBL2040874
- Molecule type: Small molecule
- Molecular weight: 512.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 144.17
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Staphylococcus aureus assessed as bacterial growth inhibition incubated for 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5286925
- Molecular weight: 477.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.88
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## 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 37500; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: C=C1CCC2[C@](C)(CO)C(=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5280760
- Molecular weight: 475.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat P2X1 receptor
- Assay organism: Rattus norvegicus
- Target name: P2X purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1253351
- Molecule type: Small molecule
- Molecular weight: 1505.11
- Heavy atoms: 92
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 29
- TPSA: 615.13
- LogP: -24.4
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.28; units nM; pChEMBL 9.55

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL190141
- Molecule type: Small molecule
- Molecular weight: 525.68
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 140.23
- LogP: 2.95
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
- 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: CCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL265927
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.29
- Rotatable bonds: 8
- 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 = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1836859
- Molecule type: Small molecule
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 24 hrs 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: Clc1ccc(/C=N/c2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2397690
- Molecule type: Small molecule
- Molecular weight: 250.13
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(/C=N/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2397714
- Molecule type: Small molecule
- Molecular weight: 226.24
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.5
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of dihydrotestosterone receptor (unknown origin) at 3 uM incubated for 6 hrs by ingenuity upstream regulator analysis
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4282264
- Preferred name: A-485
- Molecule type: Small molecule
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipogenesis in 8 day differentiated human SGBS cells assessed as increase in adipocyte-like multilocular morphology cells at 25 uM measured upto 12 days by oil-O-red staining based inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: SGBS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)/C=C/CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4522023
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## 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: CCCCC/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451056
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of butyrylcholinesterase from human serum
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.O.c1ccc(CN2CCC(CCOc3ccc(-c4ccccc4)nn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1202875
- Molecule type: Small molecule
- Molecular weight: 464.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.75
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cl.Cl.c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3215535
- Molecule type: Small molecule
- Molecular weight: 445.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 5.7
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of viral replication by measuring reverse transcriptase activity in cell supernatant preincubated with cells followed by viral infection measured after 7 days by radioactive incorporation polymerization assay
- 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: CCCCCCCCCCCCCCCCSSCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCCC
- Properties:
- ChEMBL ID: CHEMBL4582521
- Molecule type: Unknown
- Molecular weight: 659.94
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 114.38
- LogP: 9.66
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL483
- Preferred name: TENOFOVIR ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 287.22
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.5