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 Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by BetaGLo assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2152376
- Molecule type: Small molecule
- Molecular weight: 468.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL254129
- Preferred name: CYCLOPAMINE
- Molecule type: Small molecule
- Molecular weight: 411.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 cells assessed as reduction in cell viability at 40 uM after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL4281381
- Molecule type: Small molecule
- Molecular weight: 551.38
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 8.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## 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: CNC(=O)c1ccc(-c2coc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4276847
- Molecule type: Small molecule
- Molecular weight: 563.44
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.57
- LogP: 7.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(F)c2c1CC(N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
- Properties:
- ChEMBL ID: CHEMBL379298
- Molecule type: Small molecule
- Molecular weight: 425.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.35
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL211363
- Molecule type: Small molecule
- Molecular weight: 408.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.49
- LogP: 5.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Histone-lysine N-methyltransferase NSD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4741274
- Molecule type: Unknown
- Molecular weight: 296.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44.1
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N1CCCC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4794545
- Molecule type: Unknown
- Molecular weight: 251.33
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptomyces scabiei CGMCC4.7610246 at 0.5 times MIC by time-kill analysis
- Assay organism: Streptomyces scabiei
- Target name: Streptomyces scabiei
- Target type: ORGANISM
- Target organism: Streptomyces scabiei

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4538045
- Molecule type: Unknown
- Molecular weight: 502.74
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.26
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.34

## 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: CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4551704
- Molecule type: Unknown
- Molecular weight: 516.76
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.65
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in leukemia Raji B cells assessed as PARP1 ceavage after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1ccc(N)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL396596
- Molecule type: Small molecule
- Molecular weight: 635.58
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 193.05
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL396597
- Molecule type: Small molecule
- Molecular weight: 735.7
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 205.36
- LogP: 5.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Lymphopenia activity in Sprague-Dawley rat assessed as decrease in lymphocytes in peripheral blood at 3 mg/kg, po after 24 hrs by hematology analyzer
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781508
- Molecule type: Small molecule
- Molecular weight: 402.92
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 3.61
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## 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: CC(O)Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781997
- Molecule type: Small molecule
- Molecular weight: 432.95
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.74
- LogP: 2.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-alzheimer activity against APP/PS1 mouse model assessed as upregulation of WIPL1 mRNA expression in brain at 10 mg/kg, ip administered for 30 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: c1ccc2c(CCC3NCCc4cc5c(cc43)OCO5)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5561717
- Molecular weight: 320.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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: Fc1ccc2[nH]cc(CCC3c4cc5c(cc4CCN3CC3CCOCC3)OCO5)c2c1
- Properties:
- ChEMBL ID: CHEMBL5561849
- Molecular weight: 436.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.72
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-fibrogenic activity against human Pulmonary fibroblast cells assessed as mitigation of TGF-beta1 induced cell proliferation pretreated for 1hrs followed by TGF-beta1 stimulation and measured after 3 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5437069
- Molecular weight: 281.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.08
- LogP: 1.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL5438457
- Molecular weight: 345.74
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-fibrotic activity against CCl4-induced liver fibrosis C57BL/6 mouse model assessed as reduction in serum ALT level at 200 mg/kg, ig administered for 27 days with first injection started at 24 hrs post-first CCl4 challenge and measured at 48 hrs post-last administration
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C[S+]([O-])Cc2ccccc2)COC1
- Properties:
- ChEMBL ID: CHEMBL5275666
- Molecular weight: 224.32
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.29
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

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

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

## Query Molecule B
- Canonical SMILES: CC1(C[S+]([O-])c2ccccc2)COC1
- Properties:
- ChEMBL ID: CHEMBL4750142
- Molecule type: Unknown
- Molecular weight: 210.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.29
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human ME180 cells assessed as presence of apoptotic bodies at 1 uM for 24 hrs by Hoechst staining analysis
- Assay organism: Homo sapiens
- Assay cell type: ME-180
- Target name: ME-180
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(Cl)c(F)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3621648
- Molecule type: Small molecule
- Molecular weight: 397.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.87
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nn2c(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(-c3ccccc3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL3621302
- Molecule type: Small molecule
- Molecular weight: 400.29
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.87
- LogP: 5.62
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude mouse model xenografted with human MCF7 cells assessed as morphological change in kidney at 60 mg/kg, po administered daily via gavage for 30 days by H and E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5596875
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## 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: CCc1cc(/C=C/C(=O)O)ccc1Oc1c(C(=O)c2ccccc2CC)cnc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5596127
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CENP-E in human HeLa cells assessed as HH3 phosphorylated levels after 24 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Centromere-associated protein E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4C#N)c(-c3ccc(F)c(C)c3)n12
- Properties:
- ChEMBL ID: CHEMBL4468555
- Molecule type: Unknown
- Molecular weight: 629.64
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 108.01
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: COc1cccc2nc(C(=O)N(CCN(C)C)C3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
- Properties:
- ChEMBL ID: CHEMBL4515745
- Molecule type: Unknown
- Molecular weight: 605.52
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 84.22
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive effect in mouse at 30 mg/kg by tail flick assay
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL401093
- Preferred name: OXYMORPHINDOLE
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- 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: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(Br)cc4c2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL401094
- Molecule type: Small molecule
- Molecular weight: 453.34
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.55
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Keap1/Nrf2 (unknown origin) interaction transfected in HEK293 cells assessed as upregulation of NQO1 mRNA expression at 200 to 1000 nM after 48 hrs by quantitative RT-PCR analysis
- Assay organism: Homo sapiens
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](N)CCC(=O)Nc1ccc(COC2=C(C#N)[C@H](O)[C@]3(C)C4=CC(=O)[C@@H]5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OC)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4083511
- Molecule type: Small molecule
- Molecular weight: 772
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 178.04
- LogP: 6.93
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.22

## 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: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL1762621
- Preferred name: BARDOXOLONE METHYL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 505.7
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 6.38
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1