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 self-mediated amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by thioflavin-T fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc2ccccc2c1N1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4453548
- Molecule type: Unknown
- Molecular weight: 459.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.34
- LogP: 2.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15720; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1)Nc1n[nH]c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL4444093
- Molecule type: Unknown
- Molecular weight: 434.46
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 147.82
- LogP: 0.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL226880
- Preferred name: DICTYOSTATIN
- Molecule type: Small molecule
- Molecular weight: 532.76
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.14
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NCc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL388892
- Molecule type: Small molecule
- Molecular weight: 825.95
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 187.15
- LogP: 4.46
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by CellTiter-Glo viability assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(-c3c[nH]c4ccccc34)c[nH]c2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3358966
- Molecule type: Small molecule
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.23
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(-c3c[nH]c4ccc(O)cc34)c[nH]c2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3358977
- Molecule type: Small molecule
- Molecular weight: 393.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.46
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at recombinant human VAP-1 assessed as hydrogen peroxide generation rate preincubated for 30 mins by Amplex Red assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNCCCCNCCCNCc1cccs1
- Properties:
- ChEMBL ID: CHEMBL3086344
- Molecule type: Small molecule
- Molecular weight: 298.5
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 62.11
- LogP: 1.54
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## 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: NCCCNCCCCNCCCNCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3086343
- Molecule type: Small molecule
- Molecular weight: 293.46
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 0.87
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCNc1noc(Cc2c[nH]c3ccccc23)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4450932
- Molecule type: Unknown
- Molecular weight: 441.41
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.94
- LogP: 2.45
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## 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: N=C(N)NCCCCCNc1noc(Cc2c[nH]c3ccccc23)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4465499
- Molecule type: Unknown
- Molecular weight: 455.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.94
- LogP: 2.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MCF7S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL264224
- Preferred name: ARENASTATIN A
- Molecule type: Small molecule
- Molecular weight: 606.72
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 3.83
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL852
- Preferred name: MELPHALAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on COX2 expression in human A549 cells at 5 uM after 25 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1800138
- Molecule type: Small molecule
- Molecular weight: 361.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1800139
- Molecule type: Small molecule
- Molecular weight: 365.88
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.89
- LogP: 5.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on mTOR expression in HEK293 cells at 20 to 200 uM treated prior to leucine addition measured after 10 mins by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOC(=O)[C@@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4244017
- Molecule type: Small molecule
- Molecular weight: 476.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.59
- LogP: 4.47
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OS(=O)(=O)NC(=O)[C@@H](O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4239793
- Molecule type: Small molecule
- Molecular weight: 512.95
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.74
- LogP: 3.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP1A2 expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2152523
- Molecule type: Small molecule
- Molecular weight: 348.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19952.62; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2152522
- Molecule type: Small molecule
- Molecular weight: 348.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Serratia marcescens ATCC 25419 at 100 ug/disk
- Assay organism: Serratia marcescens
- Target name: Serratia marcescens
- Target type: ORGANISM
- Target organism: Serratia marcescens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL553165
- Molecule type: Small molecule
- Molecular weight: 784.17
- Heavy atoms: 55
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 8.08
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## 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: CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL538217
- Molecule type: Small molecule
- Molecular weight: 728.06
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 6.52
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: FLT3 (h) is incubated with 8 mM MOPS pH 7, 0.2 mM EDTA, 50 μM EAIYAAPFAKKK, 10 mM MgAcetate and [γ-33P-ATP](specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 3% phosphoric acid solution. 10 μL of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3905686
- Molecule type: Small molecule
- Molecular weight: 417.95
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.97
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8; comment 418606

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(C)(=O)=O)CC4C3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3917073
- Molecule type: Small molecule
- Molecular weight: 411.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.04
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of 0.5% BSA
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cn2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1950865
- Molecule type: Small molecule
- Molecular weight: 552.44
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 134.69
- LogP: 5.14
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)O)c[nH]c3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1950867
- Molecule type: Small molecule
- Molecular weight: 590.49
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 137.59
- LogP: 6.22
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Y79
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](OCCOCCOc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccc(OCCOCCO[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)cc5)c5ccc([nH]5)c(-c5ccc(OCCOCCO[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)cc5)c5nc3C=C5)C=C4)cc2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL424925
- Molecule type: Small molecule
- Molecular weight: 1413.49
- Heavy atoms: 102
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 26
- TPSA: 410.88
- LogP: 2.96
- Rotatable bonds: 31
- Ring count: 12
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## 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: OCCOCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(OCCOCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCOCCO)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL205679
- Molecule type: Small molecule
- Molecular weight: 927.07
- Heavy atoms: 69
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 173.43
- LogP: 9.49
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: polarity
- Assay description: Bactericidal activity against Staphylococcus aureus ATCC 6538 at 10 ppm concentration; - = Negative
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)Nc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL45925
- Molecule type: Small molecule
- Molecular weight: 288.22
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: polarity 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 Negative

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL51193
- Molecule type: Small molecule
- Molecular weight: 298.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## 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: Antagonist activity at OX1R (unknown origin) expressed in CHO cells at 10 uM in presence of orexin A by cell based calcium assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCS(=O)(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNS(=O)(=O)CCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5273739
- Molecular weight: 581.84
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.27
- LogP: 3.43
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.21

## 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@]1(CNS(C)(=O)=O)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5287067
- Molecular weight: 385.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.27
- LogP: -2.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0