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: Cross Resistance (antiviral activity) with K103N (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL58581
- Molecule type: Small molecule
- Molecular weight: 356.32
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12900; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC1Cn2c(O)nc3cccc(c32)CN1
- Properties:
- ChEMBL ID: CHEMBL135127
- Molecule type: Small molecule
- Molecular weight: 203.24
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 1.23
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87MG cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4059707
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.59
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35400; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4100154
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.35
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human OVCAR-3 cells by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL254849
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## 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 IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL253178
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 3.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV-1 KOS at 100 uM
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3787291
- Molecule type: Small molecule
- Molecular weight: 393.83
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.44

## 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: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2094094
- Molecule type: Small molecule
- Molecular weight: 291.27
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium intracellulare ATCC 13950 in presence of spectinomycin by checkerboard assay
- Assay organism: Mycobacterium intracellulare
- Target name: Mycobacterium intracellulare
- Target type: ORGANISM
- Target organism: Mycobacterium intracellulare

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4556173
- Molecule type: Unknown
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## 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: O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5188685
- Molecular weight: 436.78
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat #BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0% Tween-20). Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 uL of 1.5 uM Streptavidin (Pierce, #21125).
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
- Properties:
- ChEMBL ID: CHEMBL3956054
- Molecule type: Small molecule
- Molecular weight: 370.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.84
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5080; units nM; pChEMBL 5.29; comment 366803

## Query Molecule B
- Canonical SMILES: COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
- Properties:
- ChEMBL ID: CHEMBL3414708
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.84
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-4 - 10E-6
- Assay organism: Bos taurus
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CCOc2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL78020
- Molecule type: Small molecule
- Molecular weight: 196.18
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C2(CCc3ccccc32)O1
- Properties:
- ChEMBL ID: CHEMBL35922
- Molecule type: Small molecule
- Molecular weight: 203.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.09
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 4TI cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 4T1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)/C(=C\c1nc3ccccc3n1C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3978227
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9360; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CCn1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3938504
- Molecule type: Small molecule
- Molecular weight: 368.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FAAH in human brain membrane using rhodamine-tagged fluorophosphonate probe at 100 uM by competitive activity-based protein profiling method
- Assay organism: Homo sapiens
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(NC(=O)N2CCC3(CC2)CC(c2cccc(Cl)c2)C3)c1C
- Properties:
- ChEMBL ID: CHEMBL1915780
- Molecule type: Small molecule
- Molecular weight: 373.88
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.37
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## 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: Cn1nnnc1NC(=O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
- Properties:
- ChEMBL ID: CHEMBL1916008
- Molecule type: Small molecule
- Molecular weight: 426.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.4
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7/Topo cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7/Topo
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2ccc(F)cc2)c1-c1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL5268263
- Molecular weight: 337.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity against fertile leghorn chicken eggs by CAM assay
- Assay organism: Gallus gallus
- Target name: Gallus gallus
- Target type: ORGANISM
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL483108
- Molecule type: Small molecule
- Molecular weight: 426.29
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.62
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL485321
- Molecule type: Small molecule
- Molecular weight: 438.33
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MZ2-MEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL483847
- Molecule type: Small molecule
- Molecular weight: 374.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.13
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## 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 36947.32; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL202721
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.84
- LogP: 4.74
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OE19 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OE19
- Target name: OE19
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2/C(=C\C(=O)OCc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5184003
- Molecular weight: 513.62
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5194898
- Molecular weight: 451.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Toxoplasma gondii RH infected in HFF assessed as inhibition of parasite growth at 10 to 25 uM after 28 hrs by immunofluorescence assay
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN(Cc2ccc(C)cc2)c2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1222858
- Molecule type: Small molecule
- Molecular weight: 470.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 149.68
- LogP: 3.97
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc([N+](=O)[O-])c(N(CC2CCCCC2)CC2CCCCC2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1222930
- Molecule type: Small molecule
- Molecular weight: 454.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 149.68
- LogP: 4.12
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.46

## 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 A549 cells after 48 hrs by CellTiter-Glo luminescent cell viability 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: O=C1C=CC[C@H]([C@@H]2C[C@H]2c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL4086396
- Molecule type: Small molecule
- Molecular weight: 214.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## 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 62800; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C1C=CC[C@H](/C=C/c2ccc(F)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL4083205
- Molecule type: Small molecule
- Molecular weight: 218.23
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.99