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: Antibacterial activity against vancomycin-resistant Enterococcus
- Assay organism: Enterococcus
- Target name: Enterococcus
- Target type: ORGANISM
- Target organism: Enterococcus

## Reference Molecule A
- Canonical SMILES: C(=N\Nc1ccccc1)/c1ccc(-c2ccc(/C=N/Nc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4473854
- Molecule type: Unknown
- Molecular weight: 390.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.78
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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)Oc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(OC(C)C)cc4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4443934
- Molecule type: Unknown
- Molecular weight: 506.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 67.24
- LogP: 7.82
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based 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: Cc1nnc(SC(=O)c2ccc3ccccc3c2)s1
- Properties:
- ChEMBL ID: CHEMBL5191017
- Molecular weight: 286.38
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.85
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 454; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1nnc(SC(=O)c2cc3ccccc3n2C)s1
- Properties:
- ChEMBL ID: CHEMBL5199531
- Molecular weight: 289.38
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.78
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pKi
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(Cc2c[nH]cn2)c1
- Properties:
- ChEMBL ID: CHEMBL78838
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 1.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.72

## 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 pKi; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(-c3ccccc3)ncn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1824046
- Molecule type: Small molecule
- Molecular weight: 254.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human TZM-bl cells up to 200 uM after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: TZM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1814162
- Molecule type: Small molecule
- Molecular weight: 432.6
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 3.46
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.24

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1813976
- Molecule type: Small molecule
- Molecular weight: 404.59
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 3.28
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR3 expressed in Ramos blue cells assessed as stimulation of NF-kB/AP-1 activity at 20 uM incubated for 18 hrs using quanti blue assay based SEAP reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)COCCN1C(=O)c2ccccc2S1(=O)=O)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL2163352
- Molecule type: Small molecule
- Molecular weight: 541.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 174.48
- LogP: -0.26
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## 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: CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CCCCN1C(=O)c2ccccc2S1(=O)=O)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL2163878
- Molecule type: Small molecule
- Molecular weight: 539.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 165.25
- LogP: 0.9
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of glucokinase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Hexokinase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(C)ns2)c1
- Properties:
- ChEMBL ID: CHEMBL3217923
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 116.71
- LogP: 3.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
- Properties:
- ChEMBL ID: CHEMBL3217922
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.82
- LogP: 4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inactivation of Sprague-Dawley rat pyruvate kinase M using PEP as substrate at 5 mM at pH 7 after 8 hrs by spectrophotometric analysis
- Assay organism: Rattus norvegicus
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CI)NCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3278431
- Molecule type: Small molecule
- Molecular weight: 708.34
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 247.71
- LogP: 0.59
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

## 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(CI)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3278428
- Molecule type: Small molecule
- Molecular weight: 666.26
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 247.71
- LogP: -0.58
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human TRPM2 expressed in HEK293T cells assessed as suppression of H2O2-induced calcium flux at 0.3 uM measured after 30 mins by Fluo-3/AM assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Transient receptor potential cation channel subfamily M member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(N2CCCCC2)cc1)Nc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4852216
- Molecule type: Unknown
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## 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(/C=C/c1ccc(N2CCOCC2)cc1)Nc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4849598
- Molecule type: Unknown
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: None: The kinase activity was measured by using the commercial ADP Hunter Plus assay available from DiscoveRx (#33-016), which is a homogeneous assay to measure the accumulation of ADP, a universal product of kinase activity. The enzyme, PI3K (p110α/p85α was purchased from Carna Biosciences (#07CBS-0402A). The assay was done following the manufacturer recommendations with slight modifications, mainly that the kinase buffer was replace by 50 mM HEPES, pH 7.5, 3 mM MgCl2, 100 mM NaCl, 1 mM EGTA, 0.04% CHAPS, 2 mM TCEP and 0.01 mg/mL BGG. The PI3K was assayed in a titration experiment to determine the optimal protein concentration for the inhibition assay. To calculate the IC50 of the compounds, serial 1:5 dilutions of the compounds were added to the enzyme at a fixed concentration (2.5 ug/mL). The enzyme was preincubated with the inhibitor and 30 uM PIP2 substrate (P9763, Sigma) for 5 min and then ATP was added to a final 50 uM concentration. The reaction was carried out for 1 hour at 25° C. Reagent A and B were sequentially added to the wells and plates were incubated for 30 min at 37° C. Fluorescence counts were read in a Victor instrument (Perkin Elmer) with the recommended settings (544 and 580 nm as excitation and emission wavelengths, respectively). Values were normalized against the control activity included for each enzyme (i.e., 100% PI3 kinase activity, without compound). These values were plotted against the inhibitor concentration and were fit to a sigmoid dose - response curve by using the model sigmoidal Four-Parameter Logistc implement for Activity base - software.
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3940004
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.64
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09; comment 438444

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cccc(-c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)c1
- Properties:
- ChEMBL ID: CHEMBL3933962
- Molecule type: Small molecule
- Molecular weight: 462.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.41
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse WEHI13 cells assessed as cell proliferation after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: WEHI13
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@]12C[C@H](N3CCN(C(=O)[C@@H]4CCCN4C(=O)c4cc5ccccc5cn4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3344111
- Molecule type: Small molecule
- Molecular weight: 628.86
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.21
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Heat shock factor protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(-c2ccc(C)o2)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL559595
- Molecule type: Small molecule
- Molecular weight: 287.28
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.81
- LogP: 0.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 46300; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CC(C)CCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL559039
- Molecule type: Small molecule
- Molecular weight: 382.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.56
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by cell titer 96 aqueous one solution based assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@@H]1N=C(N)N2CCCC2=C1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3932010
- Molecule type: Small molecule
- Molecular weight: 279.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.92
- LogP: 2.48
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.7

## 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 IC50; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCCCc1cc2[n+](c(N)n1)CCC2
- Properties:
- ChEMBL ID: CHEMBL3959288
- Molecule type: Small molecule
- Molecular weight: 262.42
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.79
- LogP: 3.19
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.75
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Staphylococcus aureus ATCC6538 at 5 ug/ml measured upto 150 mins
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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=C(CCC(F)(F)F)N(Cc1cc2ccccc2s1)c1cc(-c2noc(C(F)(F)F)n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5574186
- Molecular weight: 515.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.46
- LogP: 6.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric titration
- Assay organism: Bos taurus
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
- Properties:
- ChEMBL ID: CHEMBL245472
- Molecule type: Small molecule
- Molecular weight: 359.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12300; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
- Properties:
- ChEMBL ID: CHEMBL246912
- Molecule type: Small molecule
- Molecular weight: 385.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.84