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: Binding affinity to human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) by analytical gel filtration assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2205246
- Molecule type: Small molecule
- Molecular weight: 1247.42
- Heavy atoms: 88
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 16
- TPSA: 344.73
- LogP: 0.89
- Rotatable bonds: 32
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.05

## 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[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2204579
- Molecule type: Small molecule
- Molecular weight: 1613.98
- Heavy atoms: 117
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 338
- LogP: 9.52
- Rotatable bonds: 40
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO 205 cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5191846
- Molecular weight: 396.66
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 7.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1232562
- Preferred name: ERGOSTEROL
- Molecule type: Small molecule
- Molecular weight: 396.66
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: PAS domain-containing serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
- Properties:
- ChEMBL ID: CHEMBL1908391
- Preferred name: MASITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.39
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## 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; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
- Properties:
- ChEMBL ID: CHEMBL3545328
- Preferred name: XL-019
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MEL-5 cells assessed as reduction in cell viability measured after 72 hrs by CellTiter 96 aqueous one solution assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-5
- Target name: SK-MEL-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(ccc(OC)c1O)C4=O
- Properties:
- ChEMBL ID: CHEMBL4633528
- Molecule type: Unknown
- Molecular weight: 573.51
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 195.38
- LogP: -0.14
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1cc(O)ccc1C4=O
- Properties:
- ChEMBL ID: CHEMBL4634930
- Molecule type: Unknown
- Molecular weight: 543.48
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 186.15
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse B lymphocytes after 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: B-cell
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)/C=C/[C@@]1(O)[C@@H](C)C[C@H](O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2407704
- Molecule type: Small molecule
- Molecular weight: 228.33
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.47
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.63

## 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: CC(=O)/C=C/[C@@]1(O)[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL2407703
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 156.91
- LogP: -1.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PROTAC activity at XIAP/ERalpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Estrogen receptor/E3 ubiquitin-protein ligase XIAP
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3ccc(Oc4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5409801
- Molecular weight: 1015.24
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 186.38
- LogP: 8.48
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4573422
- Molecule type: Unknown
- Molecular weight: 1044.32
- Heavy atoms: 75
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 178.09
- LogP: 8.75
- Rotatable bonds: 28
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in Bcl-xL expression in HEK293 cells at LC50 level after 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(=O)CI)[C@]2(C)CC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3329956
- Molecule type: Small molecule
- Molecular weight: 534.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.59
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.18

## 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=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CBr
- Properties:
- ChEMBL ID: CHEMBL3329949
- Molecule type: Small molecule
- Molecular weight: 471.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thrombin
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL254647
- Molecule type: Small molecule
- Molecular weight: 512.6
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 6.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21500; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1c(/C=C/c2ccc(O)cc2)cc(O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL254439
- Preferred name: COCHINCHINENENE C
- Molecule type: Small molecule
- Molecular weight: 498.58
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 6.46
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C2C(c3ncccc3N2C)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL407351
- Molecule type: Small molecule
- Molecular weight: 246.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.75
- LogP: 0.46
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## 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 Ki; relation =; value 13500; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL113
- Preferred name: CAFFEINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.19
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: -1.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TLR4 in Sprague-Dawley rat cardiomyocytes assessed as reduction in hypoxia-induced LDH release preincubated for 1 hr followed by hypoxia for 3 hrs by NADH detection based colorimetric analysis
- Assay organism: Rattus norvegicus
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4454521
- Molecule type: Unknown
- Molecular weight: 395.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 5.39
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## 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: Cc1cn(Cc2ccccc2)c(=O)nc1NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4475711
- Molecule type: Unknown
- Molecular weight: 283.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 isolate 201 harboring reverse transcriptase M41L/L210W/T215Y mutant gene by phenosense assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL885
- Preferred name: EMTRICITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 247.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.46
- Rotatable bonds: 2
- 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: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1460
- Preferred name: DIDANOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK3/Cyclin E (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
- Assay organism: Homo sapiens
- Target name: CDK3/Cyclin E
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2377825
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 171.31
- LogP: 2.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of compound at up to 80 uM measured after 10 mins by optical microscopic analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCO4)c3cc(Br)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5092573
- Molecule type: Unknown
- Molecular weight: 494.34
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.07
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C(C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5084269
- Molecule type: Unknown
- Molecular weight: 392.84
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.5
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse PPARalpha by transactivation assay
- Assay organism: Mus musculus
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
- Properties:
- ChEMBL ID: CHEMBL401616
- Molecule type: Small molecule
- Molecular weight: 359.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1
- Properties:
- ChEMBL ID: CHEMBL447533
- Molecule type: Small molecule
- Molecular weight: 373.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 4.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Toxicity against human Y79 cells at 2 uM after 4 hrs in dark
- Assay organism: Homo sapiens
- Assay cell type: Y79
- Target name: Y79
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](OCCOc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccc(OCCO[C@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)cc5)c5ccc([nH]5)c(-c5ccc(OCCO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc5)c5nc3C=C5)C=C4)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL406166
- Molecule type: Small molecule
- Molecular weight: 1281.33
- Heavy atoms: 93
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 23
- TPSA: 383.19
- LogP: 2.91
- Rotatable bonds: 22
- Ring count: 12
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## 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](SCCOCCOc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccc(OCCOCCS[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)cc5)c5ccc([nH]5)c(-c5ccc(OCCOCCS[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)cc5)c5nc3C=C5)C=C4)cc2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL219914
- Molecule type: Small molecule
- Molecular weight: 1461.69
- Heavy atoms: 102
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 26
- TPSA: 383.19
- LogP: 5.11
- Rotatable bonds: 31
- Ring count: 12
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0