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: Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCCC(=O)NO)c3)ncc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4290689
- Molecule type: Small molecule
- Molecular weight: 491.59
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.47
- LogP: 5.38
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9990; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO
- Properties:
- ChEMBL ID: CHEMBL3917405
- Molecule type: Small molecule
- Molecular weight: 518.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.83
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Matrilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(CC1CS1)c1ccc(Oc2cccc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2063271
- Molecule type: Small molecule
- Molecular weight: 324.4
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1c(I)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL497
- Preferred name: CLIOQUINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.5
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 3.2
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HOP62 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HOP-62
- Target name: HOP-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CO1
- Properties:
- ChEMBL ID: CHEMBL4639298
- Molecule type: Unknown
- Molecular weight: 289.12
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 1.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.89

## 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: O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL4632858
- Molecule type: Unknown
- Molecular weight: 316.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS): Hit Confirmation. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Glutaminase kidney isoform, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1333250
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.47
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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 Potency; value 5173.5; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOC(=O)CC(NS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1)c1ccc(OCC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1383966
- Molecule type: Small molecule
- Molecular weight: 518.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.35
- LogP: 3.02
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluormone labelled AL green from rat recombinant His/GST-tagged androgen receptor LBD after 4 to 6 hrs by fluorescence polarization assay
- Assay organism: Rattus norvegicus
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1370
- Preferred name: BUDESONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
- Properties:
- ChEMBL ID: CHEMBL1676
- Preferred name: FLUTICASONE FUROATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 538.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.81
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Escherichia coli cell membrane assessed as reduction in zeta potential by zetasizer-based analysis
- Assay organism: Escherichia coli
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(C#CC[N+](C)(C)C)C#CC[N+](C)(C)C.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4800226
- Molecule type: Unknown
- Molecular weight: 910.01
- Heavy atoms: 34
- TPSA: 7.94
- LogP: -1.94
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- 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: CC1=C(I)C(C)=[N+]2C1=Cc1c(C)c(I)c(C)n1[B-]2(OCCC[N+](C)(C)C)OCCC[N+](C)(C)C.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4784963
- Molecule type: Unknown
- Molecular weight: 950.07
- Heavy atoms: 36
- Hydrogen bond acceptors: 2
- TPSA: 26.4
- LogP: -1.22
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
- Assay organism: Homo sapiens
- Target name: Arachidonate 5-lipoxygenase-activating protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL2031451
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 6.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.5; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)C[C@H]3CC[C@H]2C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2031650
- Molecule type: Small molecule
- Molecular weight: 473.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.04
- LogP: 6.97
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
- Assay organism: Rattus norvegicus
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL141647
- Molecule type: Small molecule
- Molecular weight: 395.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.48
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1560; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C(S)=N/[C@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL142066
- Molecule type: Small molecule
- Molecular weight: 377.64
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 6.84
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CN(C(=O)C[C@@H](N)CCCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL543835
- Molecule type: Small molecule
- Molecular weight: 442.35
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 207.31
- LogP: -2.03
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL134293
- Molecule type: Small molecule
- Molecular weight: 597.58
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 143.3
- LogP: 3.07
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3105802
- Molecule type: Small molecule
- Molecular weight: 414.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3102888
- Molecule type: Small molecule
- Molecular weight: 478.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human MCF10A cells assessed as reduction in cell viability incubated for 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(SCc2csc(-c3ccccc3)n2)n1Cc1ccco1
- Properties:
- ChEMBL ID: CHEMBL4590344
- Molecule type: Unknown
- Molecular weight: 370.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.71
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## 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: CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1685055
- Molecule type: Small molecule
- Molecular weight: 495.71
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.25
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
- Assay organism: Cavia porcellus
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)N[C@H](COC(=O)Nc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL103312
- Molecule type: Small molecule
- Molecular weight: 528.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.84
- LogP: 4.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL102862
- Molecule type: Small molecule
- Molecular weight: 499.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 4.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HCT-116 cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4747236
- Molecule type: Unknown
- Molecular weight: 685.68
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 217.36
- LogP: -0.34
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC[C@@]1(OC(=O)NCCOCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4741862
- Molecule type: Unknown
- Molecular weight: 685.68
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 217.36
- LogP: -0.34
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Fragile histidine triad protein hydrolytic activity
- Target name: Bis(5'-adenosyl)-triphosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1812069
- Molecule type: Small molecule
- Molecular weight: 1127.92
- Heavy atoms: 72
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 30
- TPSA: 464.52
- LogP: -1.31
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## 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 Ki; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(S)OCC(COP(=O)(O)S)(COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1812067
- Molecule type: Small molecule
- Molecular weight: 1268.03
- Heavy atoms: 79
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 32
- TPSA: 511.05
- LogP: -0.64
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR2 in human THP1 cells assessed as inhibition of Pam2CSK4/Pam3CSK4-induced IL-8 secretion preincubated for 1 hr followed by Pam2CSK4/Pam3CSK4 stimulation and measured after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1
- Properties:
- ChEMBL ID: CHEMBL1443979
- Molecule type: Small molecule
- Molecular weight: 325.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.95
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## 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: CCCCNc1nc(-c2cccs2)cc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4589214
- Molecule type: Unknown
- Molecular weight: 301.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0