jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. A Quantitative High throughput Screen to Identify Chemical Modulators of PINK1 Expression. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(c2ccccc2)CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1338519
- Molecule type: Small molecule
- Molecular weight: 424.6
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.11
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## 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 Potency; value 25118.9; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1301360
- Molecule type: Small molecule
- Molecular weight: 337.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.45
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protection against TNFalpha -induced necroptosis in human HT-29 cells assessed as cell viability incubated for 24 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCOCC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
- Properties:
- ChEMBL ID: CHEMBL5518057
- Molecular weight: 479.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.1
- LogP: 4.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(=O)NC1=NC2C=CC(c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)=CC2S1
- Properties:
- ChEMBL ID: CHEMBL5562766
- Molecular weight: 436.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.58
- LogP: 4.28
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Percent inhibition of cyclooxygenase activity of compound at 10 uM concentration; No inhibition
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)c2ccccc2)c(O)c(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL183982
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)c2cccc(Cl)c2)c(O)c(C(=O)c2cccc(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL184586
- Molecule type: Small molecule
- Molecular weight: 385.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Serratia marcescens chitinase B
- Assay organism: Serratia marcescens
- Target name: Chitinase B
- Target type: SINGLE PROTEIN
- Target organism: Serratia marcescens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@H](C[C@H]2O)NC(=O)[C@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL445236
- Preferred name: ARGADIN
- Molecule type: Small molecule
- Molecular weight: 674.72
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 279.11
- LogP: -2.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL197199
- Preferred name: ARGIFIN
- Molecule type: Protein
- Molecular weight: 675.7
- Heavy atoms: 48
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 288.32
- LogP: -2.79
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 phosphorylation at S727 residue in human SB-590885-resistant 451Lu cells measured after 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: 451Lu
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(-c3nnc(SCC(=O)Nc4ccc(/C(C)=N\O)cc4)n3-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4779905
- Molecule type: Unknown
- Molecular weight: 660.76
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 132.98
- LogP: 7.1
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.06

## 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: COc1ccc2nc(-c3ccc(Cl)cc3)cc(-c3nnc(SCC(=O)Nc4ccc(/C(C)=N\O)cc4)n3-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4792549
- Molecule type: Unknown
- Molecular weight: 635.15
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.52
- LogP: 7.74
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: VEGFR2 Kinase Assay: Biochemical KDR kinase assays were performed in 96 well microtiter plates that were coated overnight with 75 μg/well of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.4. The coated plates were washed with 2 mls per well PBS+0.05% Tween-20 (PBS-T), blocked by incubation with PBS containing 1% BSA, then washed with 2 mls per well PBS-T prior to starting the reaction. Reactions were carried out in 100 μL reaction volumes containing 2.7 μM ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl2, 0.1 mM MnCl2 and 0.2 mM Na3VO4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 20 ul per well of kinase buffer containing 200-300 ng purified cytoplasmic domain KDR protein (BPS Bioscience, San Diego, Calif.). Following a 15 minute incubation at 30° C., the reactions were washed 2 mls per well PBS-T. 100 μl of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate diluted 1:10,000 in PBS-T was added to the wells for 30 minutes. Following a 2 mls per well wash with PBS-Tween-20, 100 μl of O-Phenylenediamine Dihydrochloride in phosphate-citrate buffer, containing urea hydrogen peroxide, was added to the wells for 7-10 minutes as a colorimetric substrate for the peroxidase. The reaction was terminated by the addition of 100 μl of 2.5N H2SO4 to each well and read using a microplate ELISA reader set at 492 nm.
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S3(=O)CCN(C(=O)OC(C)(C)C)CC3)cnc2N)c1
- Properties:
- ChEMBL ID: CHEMBL5871198
- Molecular weight: 577.66
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 157.19
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 548458

## Query Molecule B
- Canonical SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S3(=O)CCNCC3)cnc2N)c1
- Properties:
- ChEMBL ID: CHEMBL5830126
- Molecular weight: 477.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.68
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C)(C)C1(Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL460193
- Molecule type: Small molecule
- Molecular weight: 176.64
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.11
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.62

## 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: CNC(=O)C1(F)C(C)(C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL451329
- Molecule type: Small molecule
- Molecular weight: 173.23
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RSL3-induced ferroptosis in human HKC cells assessed as cell viability at 200 nM incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HKC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2cccc(O)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5532592
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## 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: Cc1cc2nc(-c3cccc(O)c3N)[nH]c2cc1C
- Properties:
- ChEMBL ID: CHEMBL5517914
- Molecular weight: 253.31
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.93
- LogP: 3.13
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP2
- Target name: Dipeptidyl peptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL475654
- Molecule type: Small molecule
- Molecular weight: 499.92
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.94
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46.77; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL475655
- Molecule type: Small molecule
- Molecular weight: 500.91
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.83
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
- Assay organism: Homo sapiens
- Target name: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
- Properties:
- ChEMBL ID: CHEMBL4852195
- Molecule type: Unknown
- Molecular weight: 463.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.89
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4540; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C(C)(C)C#N)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4875604
- Molecule type: Unknown
- Molecular weight: 486.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.45
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Helicoverpa armigera
- Target type: ORGANISM
- Target organism: Helicoverpa armigera

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OCCOCCOCCOC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL2268569
- Preferred name: TRIETHYLENE GLYCOL DIBUTANOATE
- Molecule type: Small molecule
- Molecular weight: 290.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 1.71
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.38

## 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: CCCC(=O)OCCOC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL2268571
- Preferred name: ETHYLENE GLYCOL DIBUTANOATE
- Molecule type: Small molecule
- Molecular weight: 202.25
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 1.67
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as reduction in cell proliferation measured after 2 days by MTT assay
- 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: CC(C)CCN1CCCCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4792911
- Molecule type: Unknown
- Molecular weight: 500.73
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 3.63
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34800; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(C)CCC(=O)N1CCCCN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4755376
- Molecule type: Unknown
- Molecular weight: 480.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.82
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to insulin by microarray at 0.5 uM
- Assay organism: Homo sapiens
- Target name: Insulin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)[C@H](COCc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCN2CCC(C)(C)/C2=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL414135
- Molecule type: Small molecule
- Molecular weight: 2404.8
- Heavy atoms: 170
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 752.65
- LogP: -3.81
- Rotatable bonds: 82
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.66
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)[C@H](COCc3ccc(C(=O)c4ccccc4)cc3)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CCC2(C)C)C(C)(C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL438740
- Molecule type: Small molecule
- Molecular weight: 2281.64
- Heavy atoms: 161
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 726.04
- LogP: -4.24
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus assessed as bacterial growth inhibition in presence of polymyxin B by microplate reader assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNS(=O)(=O)CCNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5435420
- Molecular weight: 715.71
- Heavy atoms: 50
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 18
- TPSA: 317.13
- LogP: -5.23
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CC(=O)NCC2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5433134
- Molecular weight: 679.66
- Heavy atoms: 49
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 300.06
- LogP: -4.64
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1