jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL2047361
- Molecule type: Small molecule
- Molecular weight: 885.05
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 252.75
- LogP: 0.5
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.16

## 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=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL249447
- Molecule type: Small molecule
- Molecular weight: 516.46
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 211.28
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania donovani amastigotes infected in human THP1 cells assessed as reduction in parasite infection at 3 uM measured after 48 hrs by GFP-reporter based flow cytometric method
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
- Properties:
- ChEMBL ID: CHEMBL28509
- Preferred name: EDELFOSINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 523.74
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.05
- LogP: 6.49
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## 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([Te]Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4471819
- Molecule type: Unknown
- Molecular weight: 465
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.85
- LogP: 0.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1[C@@H](C)[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2403101
- Molecule type: Small molecule
- Molecular weight: 577.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 4.15
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2338312
- Molecule type: Small molecule
- Molecular weight: 563.7
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 3.9
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization (FP) Assay: The compounds binding to MDM2 were determined by a quantitative fluorescence polarization binding assay using a recombinant MDM2 protein and fluorescently labeled peptide probes using a BioTek Cytation 5 machine. Compounds were tested in 10% DMSO, 100 mM potassium phosphate pH 7.2, 100 ug/ml bovine γ-globulin, 0.02% (w/v) sodium azide and 0.01% (v/v) triton X-100. KI values of tested compounds were determined in a dose-dependent competitive binding experiment by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism software.
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(Cl)cnc1N1CCN(C(=O)CCCC(=O)O)CC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5817981
- Molecular weight: 437.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.76
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60000; units nM; pChEMBL 4.22; comment 1225816

## Query Molecule B
- Canonical SMILES: Nc1cc(Cl)cnc1N1CCN(C(=O)CCC(=O)O)CC1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5965798
- Molecular weight: 423.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.76
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human PRB expressed in CHO cells assessed as inhibition of Org 2058 induced-transactivation relative to Org 31710
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL258861
- Molecule type: Small molecule
- Molecular weight: 445.65
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 6.3
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]34CCCC4=O)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
- Properties:
- ChEMBL ID: CHEMBL445946
- Molecule type: Small molecule
- Molecular weight: 443.63
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 6.39
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCC827 cells measured after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC(c2ccccc2)(C(Br)c2ccccc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4644209
- Molecule type: Unknown
- Molecular weight: 343.22
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: Integrin alpha-L
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL214529
- Molecule type: Small molecule
- Molecular weight: 555.44
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.95
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL1098726
- Molecule type: Small molecule
- Molecular weight: 536.38
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 117.84
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Melanocortin 5 receptor
- Assay organism: Homo sapiens
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2372589
- Molecule type: Protein
- Molecular weight: 1096.3
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 10
- TPSA: 344.79
- LogP: 1.62
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.24; units nM; pChEMBL 8.91

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1161322
- Molecule type: Protein
- Molecular weight: 1034.23
- Heavy atoms: 75
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 10
- TPSA: 344.79
- LogP: 0.65
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 10.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human LXRalpha assessed as induction of CPB/p300-2 cofactor recruitment
- Assay organism: Homo sapiens
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## 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: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL456237
- Preferred name: LXR-623
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 422.78
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide
- Assay cell type: HT-29
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL437707
- Molecule type: Protein
- Molecular weight: 1893.09
- Heavy atoms: 134
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 27
- TPSA: 792.22
- LogP: -6.11
- Rotatable bonds: 56
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C1CCN(C(=N)N)CC1)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL405160
- Molecule type: Protein
- Molecular weight: 1585.83
- Heavy atoms: 112
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 22
- TPSA: 668.7
- LogP: -5.82
- Rotatable bonds: 49
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CNc1ccccc1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5423988
- Molecular weight: 429.4
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.26

## 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: C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL498271
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in Mus musculus Swiss albino (mouse) assessed as inhibition of acetic acid-induced writhing at 20 mg/kg, po administered 30 min before acetic acid challenge measured for 20 min after acetic acid injection by hot plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C(=N/Nc1nc(-c2cc3ccccc3o2)cs1)/c1cn(-c2ccccc2)nc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL2236615
- Molecule type: Small molecule
- Molecular weight: 467.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.24
- LogP: 6.92
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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: O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1034
- Preferred name: DICLOFENAC SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.13
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.16
- LogP: 0.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CC(C)C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
- Properties:
- ChEMBL ID: CHEMBL4085321
- Molecule type: Small molecule
- Molecular weight: 449.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 5.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## 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 EC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1cc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)ccc1CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4095501
- Molecule type: Small molecule
- Molecular weight: 449.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 5.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus flavus ITCC 5192 by micro-broth dilution method
- Assay organism: Aspergillus flavus
- Target name: Aspergillus flavus
- Target type: ORGANISM
- Target organism: Aspergillus flavus

## Reference Molecule A
- Canonical SMILES: N#CCCN1CCN(CCO)CC1
- Properties:
- ChEMBL ID: CHEMBL390880
- Molecule type: Small molecule
- Molecular weight: 183.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.5
- LogP: -0.49
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.64

## 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: N#CCCN1CCN(CCC#N)CC1
- Properties:
- ChEMBL ID: CHEMBL230143
- Molecule type: Small molecule
- Molecular weight: 192.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.06
- LogP: 0.43
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Klebsiella oxytoca
- Target type: ORGANISM
- Target organism: Klebsiella oxytoca

## Reference Molecule A
- Canonical SMILES: CCCc1ccc(C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4865755
- Molecule type: Unknown
- Molecular weight: 523.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 1.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- 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: COc1c2c(cc3c1C(CC(=O)c1c(O)n(C)c(=S)n(C)c1=O)N(C)CC3)OCO2
- Properties:
- ChEMBL ID: CHEMBL4866594
- Molecule type: Unknown
- Molecular weight: 433.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.16
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0