jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of intracellular oxidant species generation in Staphylococcus aureus ATCC 25923 by DCFH-DA dye based fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCSSc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4755210
- Molecule type: Unknown
- Molecular weight: 255.45
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.89
- LogP: 5.18
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.45

## 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: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL849
- Preferred name: TRICLOSAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.54
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of soybean 15-LOX using linoleic acid as substrate by Lineweaver-Burk plot analysis
- Assay organism: Glycine max
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NNC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL157950
- Molecule type: Small molecule
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(/N=N/C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4075045
- Molecule type: Small molecule
- Molecular weight: 235.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 65.58
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative allosteric modulation of mGlu2 receptor (unknown origin) by cell based assay
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL2418359
- Molecule type: Small molecule
- Molecular weight: 340.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.68
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL2418364
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.44
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein-labeled human E-cadherin (residues 819-873) interaction by FP competitive inhibition assay
- Assay organism: Homo sapiens
- Target name: Catenin beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
- Properties:
- ChEMBL ID: CHEMBL460433
- Preferred name: CALPHOSTIN C
- Molecule type: Small molecule
- Molecular weight: 790.77
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 193.58
- LogP: 6.98
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
- Properties:
- ChEMBL ID: CHEMBL2323033
- Molecule type: Small molecule
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: TNF Induced NF-kB Luciferase in 293-NF-kB-Luc Stable Cells. (Class of assay: confirmatory) [Related pubchem assays: 1266, 1299, 1269, 1373, 1292, 1290, 1302, 1371, 1283, 1270, 1295, 1271, 1375, 1294, 1374, 1281, 1293, 1291, 1289, 1280, 465, 1368, 1364, 1282, 1372, 1365, 1369, 1370, 1367, 1366 ]
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(-c2noc(CCC(N)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1576870
- Molecule type: Small molecule
- Molecular weight: 273.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.01
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 528.5; units nM; pChEMBL 6.28; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2ccccc2c1C(=O)/C=C/c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1170624
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
- Assay organism: Homo sapiens
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NS(=O)(=O)c2cc(N[C@@H](C)CO)cc3c2NC(=O)CC3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1939279
- Molecule type: Small molecule
- Molecular weight: 423.92
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.53
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(NS(=O)(=O)c2cc(N[C@@H](C)CO)cc3c2NC(=O)CC3)cc1C
- Properties:
- ChEMBL ID: CHEMBL1939124
- Molecule type: Small molecule
- Molecular weight: 403.5
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.53
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Dose
- Label type: binary
- Binary semantics: activity
- Assay description: Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: CCN(CC)/C(C)=N/c1cc(Cl)cc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL303571
- Molecule type: Small molecule
- Molecular weight: 473.07
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 54.34
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.49

## 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 Dose; comment Inactive

## Query Molecule B
- Canonical SMILES: CN1CCN(c2nc3ccc(-c4cccs4)cc3nc2N2CCN(C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL61209
- Molecule type: Small molecule
- Molecular weight: 408.58
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 38.74
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse xenografted with human ASPC1 cells assessed as change in spleen morphology at 10 mg/kg,ip administrated twice daily for 20 consecutive days by Hematoxylin-eosin staining based microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Assay cell type: ASPC1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
- Properties:
- ChEMBL ID: CHEMBL5398447
- Molecular weight: 631.67
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 92.43
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## 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: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
- Properties:
- ChEMBL ID: CHEMBL5417773
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 86.64
- LogP: 5.52
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotection against H2O2 induced cytotoxicity in human LO2 cells assessed as decrease in MDA level at 100 mmol after 15 mins by lipid oxidation assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N[C@@H](CSC)C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4280658
- Molecule type: Small molecule
- Molecular weight: 272.41
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.77

## 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: CSC[C@H](NC(=O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4283568
- Molecule type: Small molecule
- Molecular weight: 239.3
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications. The percent inhibition is determined as the % reduction in the HEK-Blue signal present in wells treated with agonist plus DMSO alone compared to wells treated with a known inhibitor.
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C(=O)NCCc3ccncc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5955426
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.42

## 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 19866; units nM; pChEMBL 4.7; comment 1198676

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC[C@H](N)C4)cc3c2C(C)C)ccn1
- Properties:
- ChEMBL ID: CHEMBL6021908
- Molecular weight: 418.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.01
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-N cells
- Assay organism: Homo sapiens
- Assay cell type: MDA-N
- Target name: MDA-N
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c([nH]c3c(O)c(-c4c(C)cc5c([nH]c6c(CC=C(C)C)c(OC)ccc65)c4O)c(C)cc32)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL510968
- Preferred name: BISMURRAYAFOLINE B
- Molecule type: Small molecule
- Molecular weight: 588.75
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 9.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## 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: Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@H]1[C@H]3CC(C)(C)Oc4c(C)cc5c6ccccc6n(c5c43)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL525253
- Preferred name: MURRANIMBINE
- Molecule type: Small molecule
- Molecular weight: 526.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.18
- LogP: 9.08
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in NKH-477-induced intracellular cAMP levels preincubated for 15 mins followed by JWH-133 addition after 30 mins by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(C)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3962080
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.81

## 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: Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3982062
- Molecule type: Small molecule
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in Sprague-Dawley rat plasma treated with 1-(1-{2-[(1-Ethoxycarbonyloxy-ethoxycarbonylmethyl)-carbamoyl]-3-phenyl-propyldisulfanylmethyl}-3-methylsulfanyl-propylcarbamoyloxy)-ethyl isobutyrate at 800 uM incubated for 1 to 60 mins by LC/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H](CSSC[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)OC(C)OC(=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3628013
- Molecule type: Small molecule
- Molecular weight: 560.76
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 131.03
- LogP: 3.82
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CSCC[C@H](N)CSSC[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3355562
- Molecule type: Small molecule
- Molecular weight: 402.61
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.42
- LogP: 2.51
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3416125
- Molecule type: Small molecule
- Molecular weight: 423.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.45
- LogP: 5.71
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18.6; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3416124
- Molecule type: Small molecule
- Molecular weight: 439.62
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.05
- LogP: 5.5
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.45