jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for CSF1R kinase domain
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
- Properties:
- ChEMBL ID: CHEMBL1908391
- Preferred name: MASITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.39
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL180022
- Preferred name: NERATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 557.05
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.4
- LogP: 5.93
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells after 24 hrs by SDS-PAGE based gelatin zymography assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1
- Properties:
- ChEMBL ID: CHEMBL1927280
- Molecule type: Small molecule
- Molecular weight: 372.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.36
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15500; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL75978
- Preferred name: 5-DEMETHYLNOBILETIN
- Molecule type: Small molecule
- Molecular weight: 388.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.59
- LogP: 3.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Kainate receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=Cc1ccn(-c2cc3c(cc2Cl)nc(O)n2nc(C(=O)O)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL8829
- Molecule type: Small molecule
- Molecular weight: 356.73
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.72
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1
- Properties:
- ChEMBL ID: CHEMBL427734
- Molecule type: Small molecule
- Molecular weight: 330.69
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.17
- LogP: 1.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in PMA-induced human neutrophils assessed as inhibition of superoxide production
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc(O)c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1O
- Properties:
- ChEMBL ID: CHEMBL517764
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL463288
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial superoxide generation in mouse Panc02 cells at 50 uM after 2 hrs by MitoSOX red dye-based flow cytometric analysis
- Assay organism: Mus musculus
- Assay cell type: Panc02
- Target name: Panc02
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=S)N/N=C1\CN(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4285825
- Molecule type: Small molecule
- Molecular weight: 456.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.35
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.39

## 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: COc1cc2c(cc1OC)CN(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL4290541
- Molecule type: Small molecule
- Molecular weight: 481.67
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.57
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Tyr14-nociceptin from human cloned ORL1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL357076
- Preferred name: J-113,397
- Molecule type: Small molecule
- Molecular weight: 399.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.4
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.83

## 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

## Query Molecule B
- Canonical SMILES: Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL563980
- Molecule type: Small molecule
- Molecular weight: 462.03
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.63
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HER-negative human MCF-10A cells incubated for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CSSCCOC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5592229
- Molecular weight: 3487.99
- Heavy atoms: 248
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 47
- TPSA: 1339.08
- LogP: -7.94
- Rotatable bonds: 101
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15150; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CSSCCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5575538
- Molecular weight: 3471.99
- Heavy atoms: 247
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 46
- TPSA: 1329.85
- LogP: -8.16
- Rotatable bonds: 101
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in CD-1 mouse cerebellum at 0.07 mCi, iv after 90 mins in presence of 3-(1,4-Diazabicyclo[3.2.2]nonan-4-yl)-6-fluorodibenzo[b,d]thiophene 5,5-Dioxide
- Assay organism: Mus musculus
- Assay tissue: Cerebellum
- Target name: Cerebellum
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S1(=O)c2ccc([18F])cc2-c2ccc(N3CCN4CCC3CC4)cc21
- Properties:
- ChEMBL ID: CHEMBL3235492
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.63

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc([18F])c21
- Properties:
- ChEMBL ID: CHEMBL3235491
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Haemophilus influenzae methionine aminopeptidase
- Assay organism: Haemophilus influenzae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL3601184
- Molecule type: Small molecule
- Molecular weight: 441.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](N)c1ccccc1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL3601289
- Molecule type: Protein
- Molecular weight: 426.56
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.53
- LogP: 2.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
- Assay organism: Cavia porcellus
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc([C@]23CCN(C)[C@H](CC(=O)C2)C3)c1
- Properties:
- ChEMBL ID: CHEMBL2111686
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 762.3; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: COc1cccc(C23CCN(C)C(CC(=O)C2)C3)c1
- Properties:
- ChEMBL ID: CHEMBL322329
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as surviving fraction after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3nc4cc(C)ccc4nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL585910
- Molecule type: Small molecule
- Molecular weight: 400.87
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 4.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## 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: NNc1nnc2c(n1)n(-c1ccc(Cl)cc1)c(=O)n2-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL585337
- Molecule type: Small molecule
- Molecular weight: 388.22
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.65
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H]1CC(C)(C)c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4060071
- Molecule type: Small molecule
- Molecular weight: 450.5
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 130.41
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4087963
- Molecule type: Small molecule
- Molecular weight: 362.32
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.66
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human leukocyte elastase
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C
- Properties:
- ChEMBL ID: CHEMBL22401
- Molecule type: Small molecule
- Molecular weight: 379.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: 0.77
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
- Properties:
- ChEMBL ID: CHEMBL25490
- Molecule type: Small molecule
- Molecular weight: 361.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.27
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal nicotinic acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(C2CCCN2C)cn1
- Properties:
- ChEMBL ID: CHEMBL103566
- Molecule type: Small molecule
- Molecular weight: 232.37
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2CCCN2C)cn1
- Properties:
- ChEMBL ID: CHEMBL294757
- Molecule type: Small molecule
- Molecular weight: 176.26
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 2.16
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein disulfide-isomerase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)ccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL590899
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## 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: COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1565145
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.62
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1