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: Immunosuppressive activity in human Jurkat cells assessed as reduction in PHA + PMA-induced IL-2 production after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3cc(OC)c(O)c([C@H]4CCC(=O)N4)c3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4438650
- Molecule type: Unknown
- Molecular weight: 381.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of GSH depletion in human HeLa cells at 10 uM after 1 hr by Ellman's reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL292687
- Preferred name: DINITROCHLOROBENZENE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 202.55
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 86.28
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: NC(=O)C1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4226771
- Molecule type: Small molecule
- Molecular weight: 371.05
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.29
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeLa cells cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1254914
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.95
- LogP: 4.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1254829
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.95
- LogP: 4.63
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Target name: Klebsiella aerogenes
- Target type: ORGANISM
- Target organism: Klebsiella aerogenes

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1ccccc1Cl)c1ccc3ccccc3c1N2
- Properties:
- ChEMBL ID: CHEMBL472622
- Molecule type: Small molecule
- Molecular weight: 359.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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 DIZ; comment Not Active
- type DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4755762
- Molecule type: Unknown
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A431 cells xenografted in BALB/c mouse assessed as tumor growth inhibition at 5 mg/kg po, qd for 18 days
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/CNC1CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL3622666
- Molecule type: Small molecule
- Molecular weight: 497.96
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 4.58
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## 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 TGI; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2105712
- Preferred name: AFATINIB DIMALEATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 718.09
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 237.81
- LogP: 3.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3885421
- Molecule type: Small molecule
- Molecular weight: 492.97
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.69
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 225; units nM; pChEMBL 6.65

## Query Molecule B
- Canonical SMILES: C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3884569
- Molecule type: Small molecule
- Molecular weight: 464.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mouse liver 17beta-HSD2 microsomal fraction using tritiated estradiol as substrate assessed as formation of estrone at 1 uM by HPLC analysis relative to control
- Assay organism: Mus musculus
- Target name: Estradiol 17-beta-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(O)c1)c1ccc(-c2cccc(O)c2)s1
- Properties:
- ChEMBL ID: CHEMBL3289881
- Molecule type: Small molecule
- Molecular weight: 310.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 4.25
- Rotatable bonds: 4
- 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: 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: COc1cccc(-c2ccc(C(=S)N(C)c3cccc(OC)c3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL3289874
- Molecule type: Small molecule
- Molecular weight: 369.51
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in Sprague-Dawley rat liver microsomes at 100 uM incubated for 60 mins in presence of NADPH by HPLC analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4859856
- Molecule type: Unknown
- Molecular weight: 639.63
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 7.29
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4853944
- Molecule type: Unknown
- Molecular weight: 590.08
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.52
- LogP: 6.79
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human muscarinic M3 receptor expressed in CHO cells assessed as binding to cell membrane at 60 nM measured for 60 mins in presence of atropine by Hoechst H33342 staining based confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(F)c(Cl)c3)CC2)c2ccc(S(=O)(=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL5271406
- Molecular weight: 1160.89
- Heavy atoms: 80
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 188.49
- LogP: 12.76
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- 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: CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
- Properties:
- ChEMBL ID: CHEMBL5285607
- Molecular weight: 1053.66
- Heavy atoms: 76
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 162.51
- LogP: 10.05
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous time resolved fluorescence (HTRF)-based cell-based dose response assay to identify antagonists of the parental CHO-K1 cell line. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504699, AID504701]
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-K1
- Target name: CHO-K1
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1344555
- Molecule type: Small molecule
- Molecular weight: 271.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.16
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.73

## 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 IC50; relation >; value 66204; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1978193
- Molecule type: Small molecule
- Molecular weight: 446.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.75
- LogP: 5.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FIN56-induced ferroptosis in human HT-1080 cells assessed as cell viability at 200 nM incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CSc2nnc(-c3cccc(O)c3N)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5543030
- Molecular weight: 313.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## 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: COc1ccc(/C=N/NC(=O)c2cccc(O)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5532592
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required for in vitro binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 expressed on cell line sf 21 by using [3H]-MCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C2\CN3CCCC2C3)on1
- Properties:
- ChEMBL ID: CHEMBL60656
- Molecule type: Small molecule
- Molecular weight: 204.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1cc([C@@H]2CCCN2C)on1
- Properties:
- ChEMBL ID: CHEMBL274525
- Preferred name: ABT-418
- Molecule type: Small molecule
- Molecular weight: 166.22
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells at 80 uM after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)C=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2334559
- Molecule type: Small molecule
- Molecular weight: 450.66
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.14
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.46

## 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: CC1(C)C(=O)C(O)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2334565
- Molecule type: Small molecule
- Molecular weight: 465.68
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: 6.42
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BDF1 mouse allografted with mouse L1210 cells at 200 mg/kg, ip administered on day 1, 5, and 9
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)CSC(=O)C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3277444
- Molecule type: Small molecule
- Molecular weight: 240.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.6
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(SCc1ccccc1)C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3277443
- Molecule type: Small molecule
- Molecular weight: 258.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Death
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo macrofilaricidal activity against A. viteae in Mastomys natalensis at a dose of 50 mg/kg for 5 days administered i.p.: Inactive
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1[nH]ccc2c3ccccc3nc1-2
- Properties:
- ChEMBL ID: CHEMBL75499
- Molecule type: Small molecule
- Molecular weight: 226.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## 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 Death; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)C1NCCc2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL73235
- Molecule type: Small molecule
- Molecular weight: 230.27
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.12
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0