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: Cytotoxicity against human HL60 cells
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@@H](C(=O)CC3)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1689102
- Preferred name: FLAVALIN C
- Molecule type: Small molecule
- Molecular weight: 264.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- 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: C[C@@H]1[C@@H]2O[C@H]3CC[C@@]4(C=CC[C@H](C)[C@@]4(C)[C@H]13)O2
- Properties:
- ChEMBL ID: CHEMBL1689100
- Preferred name: FLAVALIN A
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 3.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX at 100 nM after 16 hrs by luciferase reporter gene assay relative to control
- Assay cell type: HEK293
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1829508
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 2.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- 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: c1ccc(-c2n[nH]cc2-c2ccnc(-c3cncnc3)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL1829602
- Molecule type: Small molecule
- Molecular weight: 300.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(nc(NC(=O)NC3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL2071047
- Molecule type: Small molecule
- Molecular weight: 549
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.51
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 614; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)N1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
- Properties:
- ChEMBL ID: CHEMBL2071040
- Molecule type: Small molecule
- Molecular weight: 466.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.51
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL42948
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.16
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 770; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL43677
- Molecule type: Small molecule
- Molecular weight: 394.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.16
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in human EAhy926 cells assessed as inhibition of tubular structures formation at IC20 after 20 hrs by inverted phase-contrast microscopic method
- Assay organism: Homo sapiens
- Assay cell type: EA.hy 926
- Target name: EA.hy 926
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)/C=C/c2ccc(C(=O)Nc3nnc(-c4ccc(O)c(O)c4)s3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4284063
- Molecule type: Small molecule
- Molecular weight: 473.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.64
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.2

## 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: O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)c1ccc(/C=C/C(=O)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4287012
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.41
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC1 after 15 mins by trypsin-coupled fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4079541
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066043
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of eEF2K in human MDA-MB-231 cells assessed as decrease in phosphorylation of eEF2 at Thr56 residue at 5 uM incubated for 2 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Eukaryotic elongation factor 2 kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)N1CCN(C)CC1)OCC3
- Properties:
- ChEMBL ID: CHEMBL5202395
- Molecular weight: 369.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.57
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.9

## 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: CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCCN1CCCCC1)OCC3
- Properties:
- ChEMBL ID: CHEMBL5179845
- Molecular weight: 397.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 3.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]- AVP binding to V1a receptor from human platelet membrane
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL49429
- Preferred name: LIXIVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.34
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3sccc3Cc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL49322
- Molecule type: Small molecule
- Molecular weight: 438.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of sensitization to irradiation in Escherichia coli AB1157 under oxic condition assessed as reduction in colony formation at 1 mM measured after irradiation
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cn(CCO)c([N+](=O)[O-])n1
- Properties:
- ChEMBL ID: CHEMBL350013
- Molecule type: Small molecule
- Molecular weight: 202.13
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 124.33
- LogP: -0.31
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
- Properties:
- ChEMBL ID: CHEMBL3230461
- Molecule type: Small molecule
- Molecular weight: 158.07
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 114.96
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Escherichia coli recombinant 6-His-tagged FimH CRD expressed in Escherichia coli HM125 after 24 hrs by competitive fluorescence polarization assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCCOCCOCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3417109
- Molecule type: Small molecule
- Molecular weight: 944.41
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 246.99
- LogP: 4.3
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9.9; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3417098
- Molecule type: Small molecule
- Molecular weight: 842.28
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 228.53
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF1 mouse assessed as protection against 6 Hz psychomotor seizure at 100 mg/kg, ip after 1 hr by minimal clonic seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1OCCC1NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2206939
- Molecule type: Small molecule
- Molecular weight: 219.71
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 1.65
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccccc1OC1CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL2206938
- Molecule type: Small molecule
- Molecular weight: 221.21
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.62
- LogP: 0.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trehalose monomycolate exporter MmpL3
- Target type: SINGLE PROTEIN
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)NC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL5436935
- Molecular weight: 479.48
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 206.02
- LogP: -1.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 158.5; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5428840
- Molecular weight: 480.46
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 198.02
- LogP: -1.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: P2Y purinoceptor 12
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL3325807
- Molecule type: Small molecule
- Molecular weight: 533.03
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.47
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CCCC(=O)c1cnn(-c2cnc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cn2)c1C
- Properties:
- ChEMBL ID: CHEMBL3325892
- Molecule type: Small molecule
- Molecular weight: 563.06
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.25
- LogP: 3.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli assessed as zone of inhibition at 75 ug/ml incubated for 18-24 hrs at 37 degC by disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N(/N=C/c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3735546
- Molecule type: Small molecule
- Molecular weight: 429.87
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.31
- LogP: 4.44
- Rotatable bonds: 5
- 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N(/N=C/c1c[nH]nc1-c1cccc(Cl)c1)C(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3735091
- Molecule type: Small molecule
- Molecular weight: 429.87
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.31
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration against coxsackie virus A10
- Assay organism: Coxsackievirus
- Target name: Coxsackievirus
- Target type: ORGANISM
- Target organism: Coxsackievirus

## Reference Molecule A
- Canonical SMILES: O=C1N(CCCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL291183
- Molecule type: Small molecule
- Molecular weight: 418.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5880; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: O=C1N(CCCCCCOc2ccc(C(F)(F)F)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL296696
- Molecule type: Small molecule
- Molecular weight: 407.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.8