jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human HCT-116 cells assessed as accumulation of cells at G2/M phase at 5 uM incubated for 24 hrs by PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4742685
- Molecule type: Unknown
- Molecular weight: 474.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## 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: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4745360
- Molecule type: Unknown
- Molecular weight: 564.1
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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: Inhibition of HCV NS3-4A protease
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)N(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL406600
- Molecule type: Small molecule
- Molecular weight: 713.83
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 159.63
- LogP: 6.07
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
- Assay organism: Mus musculus
- Target name: Equilibrative nucleoside transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL4211925
- Molecule type: Small molecule
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.2; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1ncc(-c2ccc3c(c2)N(c2cnc4c(c2)C(C)(C)C(=O)N4C)C(=O)C3(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL4215413
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.29
- LogP: 4.06
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCN(Cc1cc(Cl)ccn1)C[C@H]1Cc2ccccc2CN1
- Properties:
- ChEMBL ID: CHEMBL4164560
- Molecule type: Small molecule
- Molecular weight: 358.92
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 2.99
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cnc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4172727
- Molecule type: Small molecule
- Molecular weight: 356.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 29213 assessed as inhibition of bacterial growth at 100 microg/ml
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)CC[C@]21O
- Properties:
- ChEMBL ID: CHEMBL5437407
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## 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: CC1(C)C[C@@H]2C3C4O[C@@]21CC[C@]1(C)O[C@H]3[C@H](O)C41
- Properties:
- ChEMBL ID: CHEMBL5426447
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 1.73
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Tm
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL488436
- Preferred name: AZD-5438
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 371.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.77
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## 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 Tm; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL4445645
- Molecule type: Unknown
- Molecular weight: 509
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.21
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Gamma-aminobutyric acid receptor subunit beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 101; units %; comment Not Active
- type % Ctrl; relation =; value 113; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1
- Properties:
- ChEMBL ID: CHEMBL3358954
- Preferred name: BI 653048
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 515.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.14
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Salmonella enteritidis
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Enteritidis

## Reference Molecule A
- Canonical SMILES: Cl.NCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4543513
- Molecule type: Unknown
- Molecular weight: 435.98
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.9
- LogP: 2.56
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## 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@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL510550
- Preferred name: EUJAVANICIN A
- Molecule type: Small molecule
- Molecular weight: 1120.4
- Heavy atoms: 79
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 310.06
- LogP: 1.96
- Rotatable bonds: 13
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anxiolytic activity in non-stressed mouse assessed as reduction in marble-burying behavior by measuring decrease in number of buried marbles at 10 mg/kg, po measured after 1 day
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2cccc(OC(=O)CC3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL5421456
- Molecular weight: 286.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## 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: COc1ccc(C(=O)Oc2cccc3[nH]cc(CCN(C)C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL5440824
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.56
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant neprilysin at 200 uM by HxBP-Rh probe-based competitive activity based protein profiling assay in presence of 200 uM HxBP-alkyne
- Assay organism: Homo sapiens
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL500351
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.24
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## 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: Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL473326
- Molecule type: Small molecule
- Molecular weight: 292.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity incubated for 30 mins by UV-Vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3819231
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24900; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3818089
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.8
- LogP: 3.83
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus isolate Con1 transfected with NS5B polymerase of HCV genotype 4a infected in human Huh7.5 cells assessed as decrease in viral RNA replication after 3 days by hRLuc reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1630211
- Molecule type: Small molecule
- Molecular weight: 699.81
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 169.28
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CC(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)C(C)C)c(C(=O)O)s1
- Properties:
- ChEMBL ID: CHEMBL1630212
- Molecule type: Small molecule
- Molecular weight: 375.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Thymidylate kinase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1928432
- Molecule type: Small molecule
- Molecular weight: 478.88
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.38
- LogP: 2.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14500; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1090133
- Molecule type: Small molecule
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.03
- LogP: 0.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat Nav1.2 expressed in Xenopus laevis oocytes at closed state at 1 uM by two electrode voltage-clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Sodium channel protein type 2 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5624631
- Molecular weight: 387.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2C[C@H]2c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5630208
- Molecular weight: 345.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bacteriostatic activity against Yersinia pestis KIM6-2082.1+ in PMHD medium at 2 times MIC after 3 days by colony counting
- Assay organism: Yersinia pestis
- Target name: Yersinia pestis
- Target type: ORGANISM
- Target organism: Yersinia pestis

## Reference Molecule A
- Canonical SMILES: O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2O)CC1
- Properties:
- ChEMBL ID: CHEMBL1169978
- Molecule type: Small molecule
- Molecular weight: 323.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 100.43
- LogP: 0.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## 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: CSC(=S)N/N=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1916867
- Molecule type: Small molecule
- Molecular weight: 226.33
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 44.62
- LogP: 1.96
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1