jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in human TK6 cells in absence of S9 fraction by GreenScreen assay
- Assay organism: Homo sapiens
- Assay cell type: TK6
- Target name: TK6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4747201
- Molecule type: Unknown
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.02
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## 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: COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCOCC4)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4757090
- Molecule type: Unknown
- Molecular weight: 449.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 101.25
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glucose output in glucagon challenged primary rat hepatocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL233656
- Molecule type: Small molecule
- Molecular weight: 383.83
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 85.43
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: COCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL232432
- Molecule type: Small molecule
- Molecular weight: 403.89
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.43
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5417346
- Molecular weight: 706.7
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 131.14
- LogP: 4.46
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.58
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5419243
- Molecular weight: 728.7
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 88
- LogP: 2
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GANAB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Neutral alpha-glucosidase AB
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4093.69; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells measured on day 5 by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2171647
- Molecule type: Small molecule
- Molecular weight: 629.87
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.43
- LogP: 6.73
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.26

## 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]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2171636
- Molecule type: Small molecule
- Molecular weight: 650.84
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 86.77
- LogP: 6.05
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length human His-tagged AURA expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5087446
- Molecule type: Unknown
- Molecular weight: 544.52
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 137.98
- LogP: 3.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 193; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5085987
- Molecule type: Unknown
- Molecular weight: 620.62
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 137.98
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Skin stripping in human by stripped-skin assay relative to betamethasone valerate
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)O[C@]1(C(=O)CCl)[C@H](OC)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL3278286
- Molecule type: Small molecule
- Molecular weight: 513.05
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.4

## 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: CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL3278287
- Molecule type: Small molecule
- Molecular weight: 470.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Hep3B
- Target name: Hypoxia-inducible factor 1-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(Cl)cc5)/C(=N\NC(N)=O)C(C)(C)[C@@H]4CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL4778970
- Molecule type: Unknown
- Molecular weight: 638.34
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.94
- LogP: 8.75
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)\C2=N\NC(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL4763207
- Molecule type: Unknown
- Molecular weight: 632.93
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.95
- LogP: 7.92
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against chemosensitive wild type parental mouse L5178Y cells incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L5178Y
- Target name: L5178Y
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@@H]2[C@H](CC[C@]3(COC(=O)c4ccccc4)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C(=O)[C@@H]1C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3609786
- Molecule type: Small molecule
- Molecular weight: 590.71
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.66
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)[C@H]3[C@@H](OC(=O)c4ccc(-c5ccccc5)cc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3609772
- Molecule type: Small molecule
- Molecular weight: 710.87
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.43
- LogP: 8.51
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: A Cell Based Secondary Assay to Explore Cytotoxicity in Vero E6 Cells of Compounds that Modulate Non-Replicating, Drug-tolerant Mycobacterium tuberculosis. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488890, AID488929, AID489018, AID489025]
- Assay cell type: VeroE6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
- Properties:
- ChEMBL ID: CHEMBL1584754
- Molecule type: Small molecule
- Molecular weight: 251.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.76
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- 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 CC50; value 1270; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.O
- Properties:
- ChEMBL ID: CHEMBL1598775
- Molecule type: Small molecule
- Molecular weight: 452.64
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.35
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE2 by FRET assay
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N
- Properties:
- ChEMBL ID: CHEMBL1092476
- Molecule type: Small molecule
- Molecular weight: 360.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.58
- LogP: 2.92
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N
- Properties:
- ChEMBL ID: CHEMBL604590
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.47
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ferroptosis in human MDA-MB-231 cells assessed as cell viability incubated for 72 hrs in presence of autophagy inhibitor, 3-MA 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: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytokinin dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1cnns1
- Properties:
- ChEMBL ID: CHEMBL505661
- Preferred name: THIDIAZURON
- Molecule type: Small molecule
- Molecular weight: 220.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL484373
- Molecule type: Small molecule
- Molecular weight: 261.67
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT4 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: GABA transporter 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N/c3cccc4ccccc34)c2)C1
- Properties:
- ChEMBL ID: CHEMBL3318048
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.49
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30902.95; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3318047
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.49
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Hepatoprotective activity in ddY mouse hepatocytes assessed as inhibition of D-galactosamine-induced cytotoxicity after 44 hrs by MTT assay relative to control
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL9509
- Preferred name: SILIBININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: C/C1=C\CC(C)(C)[C@@H](O)[C@H]2C[C@@]2(C)[C@@H](O)CC1
- Properties:
- ChEMBL ID: CHEMBL450757
- Molecule type: Small molecule
- Molecular weight: 238.37
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.89
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.16