jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCCCCCC(=O)N[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3330353
- Molecule type: Small molecule
- Molecular weight: 667.97
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.77
- LogP: 8.53
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)N
- Properties:
- ChEMBL ID: CHEMBL237330
- Molecule type: Small molecule
- Molecular weight: 469.75
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 7.29
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aspergillus oryzea beta-galactosidase at 1 mM
- Assay organism: Aspergillus oryzae
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Aspergillus oryzae

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL560080
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 16
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 122.05
- LogP: -3.46
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.3

## 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: CO[C@@H]1NC[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2021441
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.05
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CDK7/cyclin-H using MBP as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 7/ cyclin H
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4848734
- Molecule type: Unknown
- Molecular weight: 538.61
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.38
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78.2; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
- Properties:
- ChEMBL ID: CHEMBL4856177
- Molecule type: Unknown
- Molecular weight: 492.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human P-gp assessed as drug transport
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1CCC(n2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3416884
- Molecule type: Small molecule
- Molecular weight: 464.01
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.71
- LogP: 5.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## 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: CN(C)CCNC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3416869
- Molecule type: Small molecule
- Molecular weight: 495.02
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.81
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Identification of Inhibitors of C5aR: To evaluate small organic molecules that prevent the C5a receptor from binding ligand, an assay was employed that detected radioactive ligand (i.e, C5a) binding to cells expressing C5aR on the cell surface (for example, cAMP stimulated U937 cells or isolated human neutrophils). For compounds that inhibited binding, whether competitive or not, fewer radioactive counts are observed when compared to uninhibited controls.Equal numbers of cells were added to each well in the plate. The cells were then incubated with radiolabeled C5a. Unbound ligand was removed by washing the cells, and bound ligand was determined by quantifying radioactive counts. Cells that were incubated without any organic compound gave total counts; non-specific binding was determined by incubating the cells with unlabeled ligand and labeled ligand. Percent inhibition was determined by the equation:% inhibition=(1−[(sample cpm)−(nonspecific cpm)]/[(total cpm)−(nonspecific cpm)])×100.
- Target name: C5a anaphylatoxin chemotactic receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(C)c13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5908070
- Molecular weight: 624.67
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.85
- LogP: 9.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.5; units nM; pChEMBL 7.56; comment 1220104

## Query Molecule B
- Canonical SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(F)cc1Cl)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5984479
- Molecular weight: 545.08
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.85
- LogP: 8.33
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in mouse L1210 cells assessed accumulation of cells at G1 phase at 25 uM after 21 hrs by propidium iodide staining-based flow cytometric analysis
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2c3cc4c(cc3CCN2CCN(C)C)OCCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4165210
- Molecule type: Small molecule
- Molecular weight: 428.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 52.63
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: COc1cc(C2c3cc4c(cc3CCN2c2ccc([N+](=O)[O-])cc2)OCCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4175307
- Molecule type: Small molecule
- Molecular weight: 478.5
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 92.53
- LogP: 4.54
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4074408
- Molecule type: Small molecule
- Molecular weight: 504.5
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 123.2
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4800; units nM; pChEMBL 5.32
- type EC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC1(C)CC(O)c2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1
- Properties:
- ChEMBL ID: CHEMBL4064228
- Molecule type: Small molecule
- Molecular weight: 480.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.2
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL316845
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL101316
- Molecule type: Small molecule
- Molecular weight: 477.69
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 5.63
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Acinetobacter baumannii ATCC BAA747 by microdilution method
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1nc(NCCc2ccccc2)nc(NC23CC4CC(CC(C4)C2)C3)n1
- Properties:
- ChEMBL ID: CHEMBL428422
- Molecule type: Small molecule
- Molecular weight: 477.7
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 78
- LogP: 5.05
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)CCCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1
- Properties:
- ChEMBL ID: CHEMBL436832
- Molecule type: Small molecule
- Molecular weight: 525.83
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 78
- LogP: 7.09
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha glucosidase (unknown origin) assessed as p-nitrophenyl alpha-D-glucopyranoside conversion to p-nitrophenol after 30 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c([nH]c3c4c(c(C)cc32)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4)c1-c1c(O)ccc2[nH]c3c4c(c(C)cc3c12)OC(C)(C/C=C(\C)CCC=C(C)C)C=C4
- Properties:
- ChEMBL ID: CHEMBL2385453
- Molecule type: Small molecule
- Molecular weight: 815.11
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.5
- LogP: 15.45
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45400; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to TEC (unknown origin) assessed as dissociation constant by KINOMEscan analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Tec
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5188786
- Molecular weight: 480.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 2.36
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## 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 Kd; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)NC(=O)c2c(F)cc(Nc3ccncn3)c(=O)n21
- Properties:
- ChEMBL ID: CHEMBL4091862
- Molecule type: Small molecule
- Molecular weight: 289.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 0.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(Nc2ccncn2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4065855
- Molecule type: Small molecule
- Molecular weight: 231.22
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.76
- LogP: 0.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Adipocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL5409146
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active
- 6 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1I)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3765811
- Molecule type: Small molecule
- Molecular weight: 344.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) at 650 uM using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 as substrate after 30 mins by fluorescence assay relative to control
- Assay organism: Coxsackievirus B3
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Coxsackievirus B3 (strain Nancy)

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc(C(N)=O)n(C/C=C/c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4096676
- Molecule type: Small molecule
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 65.09
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## 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: Cn1cc(C(=O)CSc2ccccc2)cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4070268
- Molecule type: Small molecule
- Molecular weight: 274.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.09
- LogP: 2.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3MM2 cells after 72 hrs by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: PC3MM2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)Nc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)cc(-c2cc(OC)cc(C(=O)Nc3cc4ccc(O[C@@H]5OC(C)(C)[C@H](OC)[C@@H](O)[C@H]5O)c(C)c4oc3=O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1822719
- Molecule type: Small molecule
- Molecular weight: 997.02
- Heavy atoms: 72
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 273.38
- LogP: 5.21
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## 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 IC50; relation =; value 12530; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)CC/C=C/CCC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(OC)c4oc3=O)c(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1822542
- Molecule type: Small molecule
- Molecular weight: 744.84
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 162.02
- LogP: 5.56
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.22