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: Inhibition of Aspergillus niger alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 1 hr followed by substrate addition measured after 10 mins by spectrophotometric method
- Assay organism: Aspergillus niger
- Target name: Alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1N[C@H]([C@@H](O)CO)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4215543
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53700; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CN1[C@H](C(=O)O)[C@H](O)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4208842
- Molecule type: Small molecule
- Molecular weight: 161.16
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human DNMT2 deletion mutant expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells incubated for 1 hr under denaturing condition by protein mass spectrometry
- Assay organism: Homo sapiens
- Target name: tRNA (cytosine(38)-C(5))-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5278294
- Molecular weight: 570.49
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 229.01
- LogP: 0.26
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1214186
- Preferred name: SINEFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.39
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 208.65
- LogP: -2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in mouse L1210 cells assessed accumulation of cells at G1 phase at 100 uM after 21 hrs by propidium iodide staining-based flow cytometric analysis
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2c3cc4c(cc3CCN2CC#N)OCCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4166676
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 73.18
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## 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(C2NCCc3cc4c(cc32)OCCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4173545
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Pfeiffer cells expressing EZH2 Y641N mutant assessed as inhibition of cell proliferation incubated for 6 days by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: Pfeiffer
- Target name: Pfeiffer
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NCc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5406530
- Molecular weight: 480.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.53
- LogP: 3.04
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## 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 194; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: C=CC(=O)NCc1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5414425
- Molecular weight: 496.61
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.76
- LogP: 2.74
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human K562 cells assessed as cell viability after 72 hrs by MTT reduction assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)/C(=C/C2=Cc3cc(Br)ccc3OC2)S1
- Properties:
- ChEMBL ID: CHEMBL2316319
- Molecule type: Small molecule
- Molecular weight: 338.18
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49800; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C1NC(=S)S/C1=C\C1=Cc2ccccc2OC1
- Properties:
- ChEMBL ID: CHEMBL2062729
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to displace [3H]spiperone from D2 dopamine receptor isolated from the striata of male Wistar rats
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
- Properties:
- ChEMBL ID: CHEMBL284027
- Molecule type: Small molecule
- Molecular weight: 436.04
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.11
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
- Properties:
- ChEMBL ID: CHEMBL283528
- Molecule type: Small molecule
- Molecular weight: 365.91
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2ncnc3ccc(F)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1079598
- Molecule type: Small molecule
- Molecular weight: 253.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1350; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: Clc1cccc(Nc2ncnc3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL1080815
- Molecule type: Small molecule
- Molecular weight: 290.15
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Quorum CqsS/ LuxQ: Assay for inducers of light production in the absence of autoinducers using WN1103 (delta luxQ) Measured in Microorganism System Using Plate Reader - 2132-05_Inhibitor_Dose_DryPowder_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1ncn(-c2ccc(F)c(Cl)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3185436
- Molecule type: Small molecule
- Molecular weight: 274.68
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.18
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## 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 AbsAC40_uM; relation =; value 5.38; units uM; comment active

## Query Molecule B
- Canonical SMILES: Cc1cccc(-n2cnc(=O)c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL3186080
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
- Target name: Sodium/hydrogen exchanger 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL436559
- Preferred name: CARIPORIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 283.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 115.61
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## 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 28700; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)c1cnn(-c2cccc3ccccc23)c1C1CC1
- Properties:
- ChEMBL ID: CHEMBL354137
- Molecule type: Small molecule
- Molecular weight: 319.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 96.79
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 5.9): pH = 5.9.
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3939100
- Molecule type: Small molecule
- Molecular weight: 337.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19; comment 605274

## Query Molecule B
- Canonical SMILES: c1cncc(-c2nc(N[C@H]3CCc4ccccc4C3)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3950881
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of FtsZ polymerization in penicillin-susceptible Escherichia coli ATCC25922 assessed as thicker bundles at 4 microg/ml preincubated for 10 mins followed by GTP addition and measured after 15 mins by transmission electron microscopic analysis
- Assay organism: Escherichia coli
- Target name: Cell division protein FtsZ
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccc(-c5ccccc5F)cc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5557112
- Molecular weight: 400.84
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 1.95
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## 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: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccc(-c5ccccc5C(F)(F)F)cc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5537040
- Molecular weight: 450.85
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 2.83
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-Cov-2 Main protease by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL5414823
- Molecular weight: 524.99
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 131.6
- LogP: 2.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: O=C(O)C1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CN2C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL5415241
- Molecular weight: 696.76
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.15
- LogP: 3.63
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae 1756 assessed as growth inhibition at 1 mg/mL after 24 hrs by agar-disk diffusion technique
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: CCOc1ccc(/C=C/C(N)=S)cc1
- Properties:
- ChEMBL ID: CHEMBL2418966
- Molecule type: Small molecule
- Molecular weight: 207.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium channel subfamily K member 13
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nonc1-c1nc2cccc(F)c2n1Cc1cccnn1
- Properties:
- ChEMBL ID: CHEMBL5646860
- Molecular weight: 311.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.54
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Nc1nonc1-c1nc2cccc(F)c2n1Cc1cncnc1
- Properties:
- ChEMBL ID: CHEMBL5641684
- Molecular weight: 311.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.54
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL51085
- Preferred name: EBSELEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 274.18
- Heavy atoms: 16
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 910; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=c1cc(/C=C/c2ccc(O)cc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL228625
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.92