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: Upregulation of caspase-9 mRNA expression in human 5637 cells at 100 uM after 48 hrs by real-time PCR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: 5637
- Target name: 5637
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([Se]C[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1
- Properties:
- ChEMBL ID: CHEMBL3422521
- Molecule type: Small molecule
- Molecular weight: 420.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 112.85
- LogP: 1.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C[Se]c3ccccc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3422520
- Molecule type: Small molecule
- Molecular weight: 406.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 112.85
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST/His6-tagged human recombinant TEAD1 (209 to 424 residues)/YBD (unknown origin) incubated for 5 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1C[C@@H](Nc2ncc(F)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5433245
- Molecular weight: 410.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.35
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5417564
- Molecular weight: 443.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.14
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Cav3.2 channel (unknown origin) expressed in HEK293 cells assessed as effect on calcium flux incubated for 3 mins by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3608945
- Molecule type: Small molecule
- Molecular weight: 459.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46
- type IC50; relation =; value 432; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CN(CCCc1nc2ccccc2[nH]1)CC[C@@]1(OC(=O)C2CC2)C[C@@H]2CC[C@H]1c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3608946
- Molecule type: Small molecule
- Molecular weight: 457.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
- Properties:
- ChEMBL ID: CHEMBL140476
- Preferred name: HUPRINE Y
- Molecule type: Small molecule
- Molecular weight: 284.79
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 4.47
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.61; units nM; pChEMBL 9.21

## Query Molecule B
- Canonical SMILES: CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)C[C@@H]4C=C(C)C[C@H]5C4)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL3353042
- Molecule type: Small molecule
- Molecular weight: 735.89
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 13.51
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL5080450
- Molecule type: Unknown
- Molecular weight: 469.67
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.45
- LogP: 7.52
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2cc(C3(CCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL5092703
- Molecule type: Unknown
- Molecular weight: 471.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.05
- LogP: 6.92
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Threonine--tRNA ligase 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5.31; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
- Properties:
- ChEMBL ID: CHEMBL4092626
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.09
- LogP: 1.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4089234
- Molecule type: Small molecule
- Molecular weight: 345.79
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.96
- LogP: 2.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human fibroblasts by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
- Properties:
- ChEMBL ID: CHEMBL2036118
- Molecule type: Small molecule
- Molecular weight: 333.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.03
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
- Properties:
- ChEMBL ID: CHEMBL2036117
- Molecule type: Small molecule
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.12
- LogP: 5.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: U1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C)nc2sc(C(N)=O)c(N)c2c1C
- Properties:
- ChEMBL ID: CHEMBL1688537
- Molecule type: Small molecule
- Molecular weight: 249.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## 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: COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
- Properties:
- ChEMBL ID: CHEMBL226970
- Molecule type: Small molecule
- Molecular weight: 267.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.93
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV Con1 genotype 1b recombinant wild-type NS5B polymerase-mediated incorporation of radiolabeled nucleotides by scintillation proximity assay
- Assay organism: Hepatitis C virus (isolate Con1)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2CCOCC2)C[C@H]1c1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL3126843
- Molecule type: Small molecule
- Molecular weight: 590.75
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.95
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL3126848
- Molecule type: Small molecule
- Molecular weight: 620.77
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.18
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for antiproliferative activity against human tumor U937 cell line up to 72 hrs at concentration of 10 ug/ml; Inactive
- Assay organism: Homo sapiens
- Assay cell type: MT2
- Target name: MT2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL3143618
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -0.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- 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=CCC1CC(CO)OC1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL169052
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: 0.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity for Group II Metabotropic glutamate receptor in rat forebrain membranes by using [3H]glutamate radioligand
- Assay tissue: Forebrain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@](N)(C(=O)O)C1C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL331753
- Molecule type: Small molecule
- Molecular weight: 215.25
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.54
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.62

## 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: NC(CCC12CC3CC(CC(C3)C1)C2)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2112586
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL2368390
- Molecule type: Small molecule
- Molecular weight: 796.71
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.28
- LogP: 4.69
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 21.9; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCOCCOCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL2368392
- Molecule type: Small molecule
- Molecular weight: 972.92
- Heavy atoms: 69
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 161.2
- LogP: 4.76
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Raclopride from dopamine D2 receptor (unknown origin) incubated for 1 hr by microbeta counting method
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4759208
- Molecule type: Unknown
- Molecular weight: 355.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.55
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## 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 241; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4759730
- Molecule type: Unknown
- Molecular weight: 355.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.55
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell membrane damage in Staphylococcus aureus ATCC 33591 assessed as membrane surface perturbation with multiple dent and bleb formation at 5 times MIC after 4 hrs by scanning electron microscopy
- Assay organism: Staphylococcus aureus
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCCN4CCCCCC4)c(OC)c3)C2=O)ccc1OCCCCN1CCCCCC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4782375
- Molecule type: Unknown
- Molecular weight: 731.85
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 60.47
- LogP: 9.45
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.13

## 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: Cl.Cl.O=C1/C(=C/c2ccc(OCCCCN3CCCCCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4787291
- Molecule type: Unknown
- Molecular weight: 671.79
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 9.43
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1