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: Cellular uptake in A549 cells xenografted in nude mice at 1 uM
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)c2ccc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL438186
- Molecule type: Small molecule
- Molecular weight: 1267.44
- Heavy atoms: 92
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 464.64
- LogP: 0.91
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.36
- QED: 0.01

## 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: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)C(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)O)c2ccc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL402661
- Molecule type: Small molecule
- Molecular weight: 1924.09
- Heavy atoms: 138
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 23
- TPSA: 842.64
- LogP: -5.86
- Rotatable bonds: 57
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C2OC(CO)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4237960
- Molecule type: Small molecule
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCC1NC(CC)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL4238409
- Molecule type: Small molecule
- Molecular weight: 189.26
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -0.77
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR7
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCCC2)nc1
- Properties:
- ChEMBL ID: CHEMBL1836893
- Molecule type: Small molecule
- Molecular weight: 435.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.86
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: COCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1836888
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.3
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1
- Properties:
- ChEMBL ID: CHEMBL3648675
- Molecule type: Small molecule
- Molecular weight: 465.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.09
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1
- Properties:
- ChEMBL ID: CHEMBL4437940
- Molecule type: Unknown
- Molecular weight: 447.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.09
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 in human whole blood assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 30 mins followed by GM-CSF addition and measured after 20 mins by flow cytometer analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL5558196
- Molecular weight: 443.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 126.9
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12784; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3301607
- Preferred name: FILGOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.67
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cn(CCCCCCC(=O)NO)c(=O)c(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5187051
- Molecular weight: 417.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 148.49
- LogP: 0.58
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 127; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CCCn1cc(-c2cnc(N)nc2)nc(N2CCOCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5173125
- Molecular weight: 316.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.16
- LogP: 0.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COCCCCCC1CCc2cc([C@@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL5910640
- Molecular weight: 425.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.01
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.3; units nM; pChEMBL 8.64; comment 1070873

## Query Molecule B
- Canonical SMILES: COc1cccc(OCC2CCc3cc([C@@H]4CC[C@@](N)(COP(=O)(O)O)C4)ccc3C2)c1
- Properties:
- ChEMBL ID: CHEMBL5746820
- Molecular weight: 461.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.24
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harbouring ETV6-FGFR4-V550L mutant measured after 24 to 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL5630522
- Molecular weight: 551.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.38
- LogP: 5.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL5630586
- Molecular weight: 522.44
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.14
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant topoisomerase 1B expressed in topoisomerase 1B- deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of negatively supercoiled pSK DNA at 100 uM preincubated for 15 mins followed by supercoiled pSK DNA addition measured after 5 mins by aggarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL3786462
- Molecule type: Small molecule
- Molecular weight: 366.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 5.57
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## 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=[N+]([O-])c1ccc(-c2nc3cccnc3c3c2Cc2ccccc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL3786759
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 68.92
- LogP: 4.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## 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: Antiproliferative activity against human Hep3B cells measured after 24 to 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4514636
- Preferred name: FISOGATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 503.39
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.6
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL5630586
- Molecular weight: 522.44
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.14
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
- Assay organism: Oryctolagus cuniculus
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL91951
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL328545
- Molecule type: Small molecule
- Molecular weight: 457.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: E3 ubiquitin-protein ligase TRIM58
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1nc(NCCc2ccccc2)c2cc(-c3ccccc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5423099
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 5.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5412814
- Molecular weight: 418.59
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 65.11
- LogP: 4.07
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)Cc3ccccc3)cc2)CC1)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3329802
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.3
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(OCC1CCN(CC2C3CC4C2C4C3C(=O)O)CC1)c1c2n(c3ccccc13)CCCO2
- Properties:
- ChEMBL ID: CHEMBL3329226
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS at 10 uM using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1[Se]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4208308
- Molecule type: Small molecule
- Molecular weight: 302.19
- Heavy atoms: 18
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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: Cl[Se]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3335712
- Molecule type: Small molecule
- Molecular weight: 191.52
- Heavy atoms: 8
- LogP: 1.17
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Enterococcus faecium
- Assay organism: Enterococcus faecium
- Target name: Enterococcus faecium
- Target type: ORGANISM
- Target organism: Enterococcus faecium

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL4438577
- Molecule type: Unknown
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## 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: COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL453315
- Preferred name: QUESTIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0