jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(CCNC(=O)c2cnc(C)cn2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL1602386
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.34
- LogP: 2.55
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.81

## 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 AC50; value 2540; units nM; comment active

## Query Molecule B
- Canonical SMILES: O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO
- Properties:
- ChEMBL ID: CHEMBL2143236
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BC1 cells
- Assay organism: Homo sapiens
- Assay cell type: BC1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1
- Properties:
- ChEMBL ID: CHEMBL498258
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1
- Properties:
- ChEMBL ID: CHEMBL525184
- Preferred name: ROTIORINOL A
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition up to 250 ug/mL by BACTEC 460 radiometric assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2c(=O)n(CCOC(=O)NC(C)(C)C)sc2n1
- Properties:
- ChEMBL ID: CHEMBL2420066
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.94

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)OCCn1sc2nc(C)cc(C)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL2419974
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides thetaiotaomicron strain: VPI-5482 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Bacteroides thetaiotaomicron
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
- Properties:
- ChEMBL ID: CHEMBL642
- Preferred name: ACEBUTOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.66
- LogP: 2.37
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment The Percentage Of Consumption Of The Drug Acebutolol I.E. 0.47 % Is Lower Than The Drug Adaptive Fc Threshold 20%. No Significant Biotransformation Is Detected.

## Query Molecule B
- Canonical SMILES: COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL637
- Preferred name: VENLAFAXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 277.41
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR Assay: On the day before the measurement day, CHO cells expressing human GPR120 were plated at 10000 cells per well in a 384-well black plate (#3702, Corning) and incubated overnight in a CO2 incubator. On the day of the measurement, 4 μM Fluo-4 AM (fluorescence calcium indicator reagent) was incubated to be introduced into the human GPR120 expression CHO cells in the presence of 0.08% Pluronic F-127 in a CO2 incubator for 90 minutes. To the cells was added the test compound diluted with HBSS solution containing 20 mM HEPES and 2.5 mM probenecid. Variations in the intracellular calcium concentration were measured by Fluorescence Imaging Plate Reader (FLIPR; Molecular Devices) to examine the agonist action, and EC50 values were calculated.
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL6039405
- Molecular weight: 363.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4940; units nM; pChEMBL 5.31; comment 493564

## Query Molecule B
- Canonical SMILES: O=C(O)CCC1CCC2(CC1)CCN(c1cc(OC3CCC3)ccc1Cl)CC2
- Properties:
- ChEMBL ID: CHEMBL5869983
- Molecular weight: 405.97
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 5.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL2057824
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.88
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured for 45 mins by Ellmans microplate assay
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3310; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL601724
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.37
- LogP: 5.44
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human alpha thrombin after 40 mins using S-2366 chromogenic substrate by microplate processor analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C[C@@H](O)C(=O)N1OCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL3787635
- Molecule type: Small molecule
- Molecular weight: 436.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.47
- LogP: 1.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)(C)C[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL3786189
- Molecule type: Small molecule
- Molecular weight: 433.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.6
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiadherence activity against FITC-labelled Candida albicans ATCC 28366 assessed as reduction in bacterial adhesion to hydroxylapatite up to 96 ug/mL after 1 hr by fluorescence assay relative to control
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4440036
- Molecule type: Unknown
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## 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: O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H]1Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL191444
- Molecule type: Small molecule
- Molecular weight: 506.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transrepression of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-NCoR and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in NCoR recruitment by beta-galactosidase reporter gene based mammalian two-hybrid assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4159525
- Molecule type: Small molecule
- Molecular weight: 518.78
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.73
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.09; units nM; pChEMBL 10.05

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4173602
- Molecule type: Small molecule
- Molecular weight: 518.78
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.73
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5282323
- Molecular weight: 488.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hs700T cells
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F
- Properties:
- ChEMBL ID: CHEMBL3659990
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5420; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
- Properties:
- ChEMBL ID: CHEMBL3659991
- Molecule type: Small molecule
- Molecular weight: 452.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bleomycin-induced DNA-double stranded breaks in human HeLa cells assessed as reduction in gammaH2AX phosphorylation at serine 139 residue at 20 uM incubated for 1 hr by hoechst 33342 staining based immunofluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
- Properties:
- ChEMBL ID: CHEMBL1209885
- Preferred name: DYNASORE
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 102.15
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## 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: O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
- Properties:
- ChEMBL ID: CHEMBL4071130
- Molecule type: Small molecule
- Molecular weight: 338.32
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 122.38
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus (HBV) in 2.2.15 cells
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@H]2C[Se][C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL127637
- Molecule type: Small molecule
- Molecular weight: 294.14
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -1.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@H]2C[Se][C@@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL433859
- Molecule type: Small molecule
- Molecular weight: 276.15
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -1.2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Target name: Solute carrier family 15 member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29292
- Preferred name: UBENIMEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 308.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.53
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL299889
- Molecule type: Small molecule
- Molecular weight: 222.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.42
- LogP: -0.24
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1