jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARalpha by transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc(-c2noc(C(=O)CCCOc3ccc(Cl)cc3Cl)c2-c2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL213435
- Molecule type: Small molecule
- Molecular weight: 544.82
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.63
- LogP: 7.64
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.16

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(SCc2cc(-c3c(Cl)cccc3Cl)no2)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL212666
- Molecule type: Small molecule
- Molecular weight: 424.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 5.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human SMMC-7721 cells assessed as formation of autophagosome at 10 uM incubated for 24 hrs by TEM analysis
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](Cc6cn([C@]7(CO)O[C@@H](n8ccc(O)nc8=O)[C@@H](F)[C@@H]7O)nn6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4776798
- Molecule type: Unknown
- Molecular weight: 793.98
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 178.89
- LogP: 5.28
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.25

## 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(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](Cc6cn([C@H]7C[C@H](n8cc(C)c(O)nc8=O)O[C@@H]7CO)nn6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4751284
- Molecule type: Unknown
- Molecular weight: 774.02
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 158.66
- LogP: 6.54
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M2 in rat cerebral cortical membranes
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1CC2CCCC1N2C
- Properties:
- ChEMBL ID: CHEMBL294273
- Molecule type: Small molecule
- Molecular weight: 183.25
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL12587
- Preferred name: MUSCARINE
- Molecule type: Small molecule
- Molecular weight: 174.26
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL94551
- Molecule type: Small molecule
- Molecular weight: 381.28
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 2.67
- Rotatable bonds: 3
- 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: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 318; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
- Properties:
- ChEMBL ID: CHEMBL4096209
- Molecule type: Small molecule
- Molecular weight: 377.32
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL524826
- Molecule type: Small molecule
- Molecular weight: 390.85
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.93
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.9; units nM; pChEMBL 8.31

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4Cl)no3)ccc21
- Properties:
- ChEMBL ID: CHEMBL499626
- Molecule type: Small molecule
- Molecular weight: 444.92
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.95
- LogP: 6.09
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of androgen receptor protein expression in human LNCaP cells after 72 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL258508
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 5.42
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC1(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL259943
- Molecule type: Small molecule
- Molecular weight: 489.23
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 5.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1A2
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)n1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL467720
- Molecule type: Small molecule
- Molecular weight: 444.68
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.25
- LogP: 1.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL467114
- Molecule type: Small molecule
- Molecular weight: 428.22
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.25
- LogP: 1.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A2780 cells after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)N[C@H](C(=O)OC)c3ccccc3)[C@H]2CC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL465393
- Molecule type: Small molecule
- Molecular weight: 467.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.39

## 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: C=C[C@](C)(O)CC[C@]1(C)C2=CC(=O)C[C@](C)(C(=O)O)[C@H]2CC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL463535
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human EC109 cells assessed as inhibition of proliferation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ECa-109
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3ccccc3Cl)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3401083
- Molecule type: Small molecule
- Molecular weight: 639.14
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 163.4
- LogP: 6.16
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23390; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3ccc(C)cc3)c2C#N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3401099
- Molecule type: Small molecule
- Molecular weight: 666.72
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 191.09
- LogP: 4.72
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ratio = (aerobic IC50 / hypoxic IC50) determined against UV-4 cells with an 18 hr exposure
- Assay organism: Cricetulus griseus
- Assay cell type: UV-4
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cccc(N(CCCl)CCCl)c1
- Properties:
- ChEMBL ID: CHEMBL19084
- Molecule type: Small molecule
- Molecular weight: 296.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.37
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL274253
- Molecule type: Small molecule
- Molecular weight: 296.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.37
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on transcriptional activity of CREB transfected in forskolin-stimulated human Hep G2 cells after 4 hrs by luciferase reporter gene assay
- Assay cell type: HepG2
- Target name: Cyclic AMP-responsive element-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL189339
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## 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 AC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Fusarium verticillioides
- Target type: ORGANISM
- Target organism: Fusarium verticillioides

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4[C@H](O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1084914
- Preferred name: HYMENOPSIN A
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.98
- LogP: 0.9
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.41

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1084923
- Preferred name: HYMENOPSIN B
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.82
- LogP: 1.11
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity against VEGF-A stimulated human retinal endothelial cell assessed as cell proliferation measured after 48 hrs by crystal violet assay
- Assay organism: Homo sapiens
- Assay cell type: HREC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4747257
- Molecule type: Unknown
- Molecular weight: 504.09
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 7.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11220.18; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5079556
- Molecule type: Unknown
- Molecular weight: 504.09
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 7.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A-375 cells assessed as inhibition of cell proliferation measured after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL28457
- Preferred name: ALKANNIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1420; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL403516
- Preferred name: ACETYLSHIKONIN
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at FGFR1/VHL in human MCF7 cells assessed as FGFR1 degradation at 100 nM incubated for 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: von Hippel-Lindau disease tumor suppressor/FGFR1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5280164
- Molecular weight: 1256.54
- Heavy atoms: 90
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 272.73
- LogP: 6.74
- Rotatable bonds: 30
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.02

## 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: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C\c5ccc(OCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5266052
- Molecular weight: 1166.46
- Heavy atoms: 84
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 245.04
- LogP: 7.86
- Rotatable bonds: 24
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1