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: Antinociceptive activity in OF1 mouse assessed as increase in jump latency at 10 mg/kg, iv by hot plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)OC(C)OC(=O)CNC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccccc1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3628176
- Molecule type: Small molecule
- Molecular weight: 634.8
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 191.55
- LogP: 3.2
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## 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: CCOC(=O)OC(C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCSC)NC(=O)OC(C)OC(=O)C(C)C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3628011
- Molecule type: Small molecule
- Molecular weight: 676.88
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 155.56
- LogP: 4.8
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for serotonin transporter is assessed from the ability to displace [3H]citalopram from rat brain.
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2C[C@H]3CCC([C@@H]2CO)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL2112762
- Molecule type: Small molecule
- Molecular weight: 245.37
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.87

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL2079577
- Molecule type: Small molecule
- Molecular weight: 335.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to WDR5 (unknown origin) fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: WD repeat-containing protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL3799591
- Molecule type: Small molecule
- Molecular weight: 633.84
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 178.3
- LogP: 3.4
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4116915
- Molecule type: Small molecule
- Molecular weight: 572.71
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 207.4
- LogP: -0.07
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at MCHR1 by aequorin bioluminescence assay
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1760234
- Molecule type: Small molecule
- Molecular weight: 509.05
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 5.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H]2CN(CCCN(C)S(C)(=O)=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1760249
- Molecule type: Small molecule
- Molecular weight: 494.06
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.95
- LogP: 3.67
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human galectin-9 C terminal domain assessed as dissociation constant by competitive fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Galectin-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2nc(CO[C@@H]3C=CO[C@H](CO)[C@@H]3O)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL4846264
- Molecule type: Unknown
- Molecular weight: 348.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.04
- LogP: 0.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc2c(c1)nc(CO[C@@H]1C=CO[C@H](CO)[C@@H]1O)n2C
- Properties:
- ChEMBL ID: CHEMBL4868598
- Molecule type: Unknown
- Molecular weight: 362.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.04
- LogP: 0.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by SRB 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: CCc1nn2c(-c3ccc(OC(F)(F)F)cc3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL3752284
- Molecule type: Small molecule
- Molecular weight: 479.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 67.11
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc3sc(C4CC4)nn3c2-c2ccc(C(F)(F)F)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3753713
- Molecule type: Small molecule
- Molecular weight: 475.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.88
- LogP: 6.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-colchicine binding to tubulin (unknown origin) at 5 uM relative to control
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83660; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5624856
- Molecular weight: 382.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.68
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL304967
- Molecule type: Small molecule
- Molecular weight: 296.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 1.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL69998
- Preferred name: FIROCOXIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 336.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ratio of cytotoxicity against human HL60 cells in normoxia to hypoxia after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[n+]([O-])c2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL50882
- Preferred name: TIRAPAZAMINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 178.15
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.79
- LogP: -0.92
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2310; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: [O-][n+]1nc(NCc2ccccc2)[n+]([O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL209539
- Molecule type: Small molecule
- Molecular weight: 268.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.8
- LogP: 1.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204683
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204701
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 5.45
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5437245
- Molecular weight: 837.43
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 114.46
- LogP: 7.59
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccccc2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5413995
- Molecular weight: 741.83
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 139.29
- LogP: 6.62
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC1 in U937 cells by immunoprecipitation assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL259127
- Molecule type: Small molecule
- Molecular weight: 428.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.87
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as protection against hemin-induced erythrocytes hemolysis up to 1 uM
- Assay cell type: Erythrocyte
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Sc1ncnc2nc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1425
- Preferred name: MERCAPTOPURINE ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 152.18
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL448290
- Preferred name: THIOINOSINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 113.52
- LogP: -1.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Prostaglandin E synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4449005
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## 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: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
- Properties:
- ChEMBL ID: CHEMBL331309
- Preferred name: DEOXYARTEMISININ
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 2.46
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss mouse assessed as induction of diarrhoea incidence at 100 to 1000 mg/kg, po measured 48 hrs post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=CN1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3612546
- Molecule type: Small molecule
- Molecular weight: 495.8
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.49
- LogP: 6.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- 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: O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3612558
- Molecule type: Small molecule
- Molecular weight: 588.88
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.56
- LogP: 8.76
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0