jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis
- Assay organism: Bacillus cereus
- Target name: Beta-lactamase 1
- Target type: SINGLE PROTEIN
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: O=C(NCB(O)O)S(=O)(=O)c1cc(Cl)cc(-c2nnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4206040
- Molecule type: Small molecule
- Molecular weight: 345.53
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.16
- LogP: -0.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

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

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

## Query Molecule B
- Canonical SMILES: O=C(NCB(O)O)S(=O)(=O)c1ccnc(-c2nnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4217629
- Molecule type: Small molecule
- Molecular weight: 312.08
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 171.05
- LogP: -2.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Lactate dehydrogenase isoform 5 using 2 mM of sodium pyruvate and 12.5 to 150 uM of NADH by double reciprocal Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(C)S(=O)(=O)c2ccc3cc(C(=O)O)n(O)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1922503
- Molecule type: Small molecule
- Molecular weight: 360.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.84
- LogP: 2.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## 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 Ki; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2cc(C(=O)O)n(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1922509
- Molecule type: Small molecule
- Molecular weight: 415.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.84
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
- Properties:
- ChEMBL ID: CHEMBL562460
- Molecule type: Small molecule
- Molecular weight: 331.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL517028
- Molecule type: Small molecule
- Molecular weight: 359.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: 4.22
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for inhibition of the formation and release of SRS-A in isolated guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCC1Oc2c(C)c(C)c(O)c(C)c2S1
- Properties:
- ChEMBL ID: CHEMBL290579
- Molecule type: Small molecule
- Molecular weight: 238.35
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CCCCC1Oc2c(C)c(C)c(O)c(C)c2S1
- Properties:
- ChEMBL ID: CHEMBL36043
- Molecule type: Small molecule
- Molecular weight: 252.38
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: SH-EP1
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 426.58; units nM; pChEMBL 6.37
- type IC50; relation =; value 427; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: FC(F)(F)CCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
- Properties:
- ChEMBL ID: CHEMBL2178872
- Molecule type: Small molecule
- Molecular weight: 327.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.18
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3nccc(C#CCN4CCC(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL3765065
- Molecule type: Small molecule
- Molecular weight: 562.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.42
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## 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 IC50; relation =; value 7990; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1236962
- Preferred name: OMIPALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 505.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.96
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([P@@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL154999
- Molecule type: Small molecule
- Molecular weight: 444.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 358; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL155134
- Molecule type: Small molecule
- Molecular weight: 472.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 3.81
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Diacylglycerol kinase alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3913746
- Molecule type: Small molecule
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.74
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## 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: Cc1ccc2c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c(C)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1494303
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.55
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiamnestic activity in mouse assessed as prevention of scopalamine-induced amnesia at 10 mg/kg, po administered 30 mins before test by passive avoidance test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)c1c(CC)c2c(C(=O)OCC)ncn2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3808407
- Molecule type: Small molecule
- Molecular weight: 395.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: Cc1c(C(=O)N(C)Cc2ccccc2)c2ccccc2n2cnc(C(=O)OC(C)(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL3809262
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(=O)(=O)Cc5ccc(C(F)(F)F)cc5)ccc4n3CCOC)ccc21
- Properties:
- ChEMBL ID: CHEMBL5911400
- Molecular weight: 634.68
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.22
- LogP: 6.76
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 186; units nM; pChEMBL 6.73; comment 494379

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(=O)(=O)c5cccc(C)c5)ccc4n3CCOC)ccc21
- Properties:
- ChEMBL ID: CHEMBL5799468
- Molecular weight: 566.68
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.22
- LogP: 5.9
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNFalpha-induced NFkappaB activation in human PANC1 cells measured after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4875238
- Molecule type: Unknown
- Molecular weight: 464.02
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 86.28
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.59

## 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: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in rat N27 cells at 10 to 30 uM measured after 24 hrs by brightfield/ fluorescence imaging
- Assay organism: Rattus norvegicus
- Assay cell type: N27
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5417665
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL5555816
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in Sprague-Dawley rat microglia assessed as suppression of oxaliplatin-dependent increase in superoxide dismutase-inhibitable superoxide anion generation at 10 uM incubated for 4 hrs in presence of oxaliplatin by spectrophotometry based cytochrome c assay
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: Microglia
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(=O)NCCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL4586743
- Molecule type: Unknown
- Molecular weight: 621.74
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.64
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: Nc1nc(-c2ccc(OCCNC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4447993
- Molecule type: Unknown
- Molecular weight: 550.71
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.54
- LogP: 4.34
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in survival of subcutaneously dosed NMRI mouse irradiated with cobalt 60 gamma relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCCNCCSP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1006
- Preferred name: AMIFOSTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.23
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: -0.25
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## 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=c1cc(CO)occ1O
- Properties:
- ChEMBL ID: CHEMBL287556
- Preferred name: KOJIC ACID
- Molecule type: Small molecule
- Molecular weight: 142.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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: Displacement of [3H]diprenorphine from human MOR expressed in CHO-FlpIn cell membranes after 1 hr by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL511142
- Preferred name: BUPRENORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 467.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.58; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL38874
- Preferred name: DAMGO
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -0.94
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.66