jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4457426
- Molecule type: Unknown
- Molecular weight: 516.04
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.12
- LogP: 4.15
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 101; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4580044
- Molecule type: Unknown
- Molecular weight: 432.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.02
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on NF-kappaB p52 expression in human MDA-MB-231 cells at 1 to 10 uM incubated for 72 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1751
- Preferred name: DIGOXIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 780.95
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 203.06
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)C4[C@H](O)C(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@]45O[C@H]5C[C@@H]3C2)O[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5435771
- Molecular weight: 562.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 144.28
- LogP: 1.42
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptotic morphological changes in human HeLa cells at LD50 after 24 hrs by Hoechst 33258 staining-based fluorescence microscopy in presence of UVA light
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C#Cc2ccc(C#CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N(C)C)c(OC)cc1C#Cc1ccc(C#CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1N(C)C
- Properties:
- ChEMBL ID: CHEMBL3770361
- Molecule type: Small molecule
- Molecular weight: 856.92
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 223.7
- LogP: -1.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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(C#Cc2ccc(C#Cc3cc(OC)c(C#CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)c(N(C)C)c2)c(OC)cc1C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3769859
- Molecule type: Small molecule
- Molecular weight: 873.91
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 238.92
- LogP: -1.08
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pig pancreatic elastase at 10 mM
- Assay organism: Sus scrofa
- Target name: Pancreatic elastase
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C=CCCCC1CN(C(=O)CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL487449
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## 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=CCCC(=O)N1CC(CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL454297
- Molecule type: Small molecule
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi IRHOD/CO/2008/SN3 (DTU I) epimastigote form assessed as parasite growth inhibition incubated for 48 hrs by resazurin dye based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(C)C1=CC(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4753851
- Molecule type: Unknown
- Molecular weight: 298.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.42
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 IC50; relation =; value 13500; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@]3(C)CO[C@@H]([C@@H]2O)[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL4750013
- Molecule type: Unknown
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.03
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EIF5A/EIF5AL1/EIF5A2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 9288.28; units nM; pChEMBL 5.03

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B).
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(F)(F)c1ccc(COc2ccc(OCc3ccc(C(F)(F)P(=O)(O)O)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL140954
- Molecule type: Small molecule
- Molecular weight: 550.33
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 133.52
- LogP: 5.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2OCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL337604
- Molecule type: Small molecule
- Molecular weight: 550.33
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 133.52
- LogP: 5.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytostatic activity against human Colorectal epithelial cells isolated from left colon of patient with recurrent diverticulitis cultured as organoids at 1 ug/ml incubated for 48 hrs by CellTiter-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Colorectal epithelial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## 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@]12C[C@@H](C)[C@@]34O[C@](/C=C/[C@@H]5O[C@H]5CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2
- Properties:
- ChEMBL ID: CHEMBL5415098
- Molecular weight: 600.75
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 130.51
- LogP: 3.64
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
- Assay organism: Homo sapiens
- Assay cell type: COS
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL224058
- Molecule type: Small molecule
- Molecular weight: 455.64
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 7.58
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
- Properties:
- ChEMBL ID: CHEMBL224259
- Molecule type: Small molecule
- Molecular weight: 407.6
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 5.12
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the range 0-10 uM) in assay buffer [50 mM Tris/HCl pH 8; 10 mM MgCl2; 0.1 mM Na ortho-vanadate; 1 mM dithiothreitol; 0.5 uM adenosine trisphosphate (ATP); 10 ug/measuring point histone IIIS; 0.2 uCi/measuring point 33P-gamma ATP; 0.05% NP40; 1.25% dimethyl sulphoxide]. The reaction was stopped by adding EDTA solution (250 mM; pH 8; 15 ul/measuring point).From each reaction mixture, 15 ul were applied to P30 filter strips (Wallac), and unincorporated 33P-ATP was removed by washing the filter strips three times, for 10 min in each case, in 0.5% phosphoric acid. After drying the filter strips for 1 hour at 70 C, the filter strips were covered with scintillator strips (MeltiLex A, Wallac) and stoved for 1 hour at 90 C. The amount of incorporated 33P (substrate phosphorylation) was determined.
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)[C@@H](C)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3644024
- Molecule type: Small molecule
- Molecular weight: 433.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.41
- LogP: 3.57
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92; comment 260733

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=O)(=O)C3CCCC3)cc2)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3644022
- Molecule type: Small molecule
- Molecular weight: 459.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.41
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability at 30 to 300 uM after 48 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212937
- Molecule type: Small molecule
- Molecular weight: 372.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1615281
- Preferred name: SLC-0111
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 309.32
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Fyn (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL44
- Preferred name: GENISTEIN
- 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: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58180; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
- Properties:
- ChEMBL ID: CHEMBL3335244
- Molecule type: Small molecule
- Molecular weight: 441.08
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.47
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IA-rhodamine-labeled human RNF4 preincubated for 30 mins followed by IA-rhodamine addition for 1 hr by gel-based ABPP assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase RNF4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Oc2ccc(N(Cc3ccccc3)C(=O)CCl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5274740
- Molecular weight: 381.86
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCOc1ccc(Oc3ccc(N(Cc4ccccc4)C(=O)CCl)cc3)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5274757
- Molecular weight: 821.83
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.94
- LogP: 9.73
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
- Assay organism: Rattus norvegicus
- Assay tissue: Spleen
- Target name: Heme oxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cc(I)ccc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL4286268
- Molecule type: Small molecule
- Molecular weight: 645.51
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.85
- LogP: 6.5
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38870; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: Ic1ccc(OCCCCn2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2414454
- Molecule type: Small molecule
- Molecular weight: 342.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6