jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastrointestinal toxicity in Wistar rat assessed as ulcer incidence at 40.71 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1077713
- Molecule type: Small molecule
- Molecular weight: 469.41
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 174.66
- LogP: 0.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.25

## 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: CCOC(=O)c1c(-c2ccccc2OC)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1078949
- Molecule type: Small molecule
- Molecular weight: 499.44
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 183.89
- LogP: 0.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of yeast recombinant FTase
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)OCc1c(-c2ccc(Cl)cc2)c(C#N)c(SC(C)C)n1C
- Properties:
- ChEMBL ID: CHEMBL583260
- Molecule type: Small molecule
- Molecular weight: 362.88
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.02
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## 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(=O)OCc1oc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL577305
- Molecule type: Small molecule
- Molecular weight: 349.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.23
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse L1210 cells after 2 days by coulter counting
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1171665
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.99
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2sc3c(OC)cccc3c2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL227027
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.01
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human platelet heparanase by competitive binding assay
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)([O-])N[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL279625
- Molecule type: Small molecule
- Molecular weight: 2094.24
- Heavy atoms: 115
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 62
- TPSA: 997.43
- LogP: -59.34
- Rotatable bonds: 38
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]4C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL439118
- Molecule type: Small molecule
- Molecular weight: 2563.5
- Heavy atoms: 141
- Hydrogen bond acceptors: 77
- TPSA: 1212.38
- LogP: -71.62
- Rotatable bonds: 47
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ASH1L in MLL-AF9 transformed mouse MA9 cells assessed as downregulation of Meis1 gene expression at 6 to 12 uM by quantitative RT-PCR analysis
- Assay organism: Mus musculus
- Target name: Histone-lysine N-methyltransferase ASH1L
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(N)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4579646
- Molecule type: Unknown
- Molecular weight: 359.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.97
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## 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: NC(=S)c1cccc(-c2c[nH]c3ccc(O)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4524641
- Molecule type: Unknown
- Molecular weight: 268.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as increase in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
- Assay organism: Aliivibrio fischeri
- Target name: Transcriptional activator protein LuxR
- Target type: SINGLE PROTEIN
- Target organism: Vibrio fischeri (strain ATCC 700601 / ES114)

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL405298
- Molecule type: Small molecule
- Molecular weight: 264.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 0.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL458201
- Molecule type: Small molecule
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 0.18
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\Nc1nc(C)cs1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2409541
- Molecule type: Small molecule
- Molecular weight: 232.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1csc(N/N=C(\C)c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL565002
- Molecule type: Small molecule
- Molecular weight: 290.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.47
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells assessed as cell viability at 0.5 and 1 uM incubated for 24 hrs in dark 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: CC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)c(OCCCc4ccc[n+](C)c4)c3)n1[B-]2(F)F.[I-].[I-].[I-].[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4446175
- Molecule type: Unknown
- Molecular weight: 2163.03
- Heavy atoms: 110
- Hydrogen bond acceptors: 6
- TPSA: 86.6
- LogP: -4.87
- Rotatable bonds: 35
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.02

## 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=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)cc2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)cc1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)cc3)n1[B-]2(F)F.[I-].[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4476036
- Molecule type: Unknown
- Molecular weight: 1331.72
- Heavy atoms: 74
- Hydrogen bond acceptors: 3
- TPSA: 47.27
- LogP: 1.61
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated in developing adjuvant arthritis model rats for its effect on paw edema; No significant effect
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(OCc1ncsc1-c1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL351185
- Molecule type: Small molecule
- Molecular weight: 311.79
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## 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: CC(C)(OCc1cc(-c2ccc(Cl)cc2)[nH]n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL167451
- Molecule type: Small molecule
- Molecular weight: 294.74
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.21
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP4 using Gly-Pro-AMC as substrate incubated for 30 mins by continuous fluorescent assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL142703
- Preferred name: VILDAGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.36
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL237500
- Preferred name: LINAGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.86
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human H3R
- Assay organism: Homo sapiens
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CCCOCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL462605
- Preferred name: PITOLISANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.85
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CN(C)[C@@H]1CCN(CCCOc2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL498228
- Molecule type: Small molecule
- Molecular weight: 385.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.5
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fatty acid-binding protein, liver
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL391815
- Molecule type: Small molecule
- Molecular weight: 184.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300000; units nM; pChEMBL 3.52

## Query Molecule B
- Canonical SMILES: O=S(=O)(O)Oc1cccc2cccc(Nc3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL471741
- Molecule type: Small molecule
- Molecular weight: 315.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in Escherichia coli ML35p inner membrane assessed as increase in fluorescence of propidium iodide at 10 uM measured for 10 mins
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N[C@H](CCCCN)C(=O)N/C(=C/c1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)CNC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1253620
- Molecule type: Protein
- Molecular weight: 2225.6
- Heavy atoms: 162
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 25
- TPSA: 759.91
- LogP: 0.93
- Rotatable bonds: 67
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.02

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)NCC(=O)N/C(=C/c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N/C(=C/c1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCCCC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(C)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1253624
- Molecule type: Protein
- Molecular weight: 2828.3
- Heavy atoms: 206
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 31
- TPSA: 1000.11
- LogP: 0.74
- Rotatable bonds: 85
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability at 50 uM measured for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(c2ccc(C(=O)O)cc2O)CC[C@H](O)[C@](C)(CO)O1
- Properties:
- ChEMBL ID: CHEMBL5265855
- Molecular weight: 296.32
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.22
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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: CC(=O)OCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
- Properties:
- ChEMBL ID: CHEMBL5289005
- Molecular weight: 340.37
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.29
- LogP: 1.78
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
- 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: CNC(=O)c1ccc(-c2nnc(Nc3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL196609
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 5.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL194042
- Molecule type: Small molecule
- Molecular weight: 455.85
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.34
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.2