jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human PKM2 assessed as production of ATP after 10 mins by lactate dehydrogenase-coupled enzyme assay
- Assay organism: Homo sapiens
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1
- Properties:
- ChEMBL ID: CHEMBL2386921
- Molecule type: Small molecule
- Molecular weight: 306.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.42
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(Cn3cnc4ccccc43)cc(=O)n2c1
- Properties:
- ChEMBL ID: CHEMBL2386915
- Molecule type: Small molecule
- Molecular weight: 290.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.19
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hepatitis C virus genotype 1b wild type NS3/4A protease
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL218394
- Preferred name: BOCEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 519.69
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.7
- LogP: 1.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## 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 EC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL231813
- Preferred name: TELAPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 679.86
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 2.45
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H](/C(C)=C2\[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL2047406
- Molecule type: Small molecule
- Molecular weight: 484.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 2.39
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31100; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL2047418
- Molecule type: Small molecule
- Molecular weight: 584.87
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human coxsackievirus B2 infected in African green monkey Vero 76 cells assessed as reduction in plaque number treated after viral infection measured after 3 days by plaque reduction assay
- Assay organism: Coxsackievirus B2
- Assay cell type: Vero
- Target name: Coxsackievirus B2
- Target type: ORGANISM
- Target organism: Coxsackievirus B2

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL98778
- Preferred name: 2'-ETHYNYL-D-CYTIDINE
- Molecule type: Small molecule
- Molecular weight: 267.24
- Heavy atoms: 19
- 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: 0.45
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccccc1-c1nnc2nnc3c4ccccc4[nH]c3n12
- Properties:
- ChEMBL ID: CHEMBL2296712
- Molecule type: Small molecule
- Molecular weight: 331.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.9
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Trypanocidal activity against Trypanosoma cruzi Y trypomastigote assessed as effect on parasite viability at 31.25 to 250 uM after 48 hrs by resazurin-based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4207873
- Molecule type: Small molecule
- Molecular weight: 430.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 179.25
- LogP: -2.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## 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(NS(=O)(=O)c2ccc(-n3cc(CO[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]4O)nn3)cc2)nc(OC)n1
- Properties:
- ChEMBL ID: CHEMBL4216668
- Molecule type: Small molecule
- Molecular weight: 568.57
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 209.5
- LogP: -1.15
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=O)c2ccc(C(=O)NC3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4101748
- Molecule type: Small molecule
- Molecular weight: 1095.4
- Heavy atoms: 80
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 248.07
- LogP: 5.33
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 119.3; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C[C@@H](O)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4091364
- Molecule type: Small molecule
- Molecular weight: 1096.45
- Heavy atoms: 78
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 250.64
- LogP: 3.34
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CABLES1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: CDK5 and ABL1 enzyme substrate 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 96.05; units nM; pChEMBL 7.02

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at PPARgamma in LPS-treated human THP1 cells co-transfected with PPRE-x3-TK-luc assessed as luciferase activity at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL597823
- Molecule type: Small molecule
- Molecular weight: 515.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 126.69
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL258508
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 5.42
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Aspergillus niger DNA cleavage at 25 ug after 2 hr by agarose gel electrophoresis
- Assay organism: Aspergillus niger
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL2234681
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## 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: CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL2234674
- Molecule type: Small molecule
- Molecular weight: 343.77
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.54
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5CC[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL4162509
- Molecule type: Small molecule
- Molecular weight: 744.79
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 231.13
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11300; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)CCc2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
- Properties:
- ChEMBL ID: CHEMBL4177443
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 135.29
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 7 receptor in HEK293 cells, using [3H]5-CT as radioligand
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL431298
- Molecule type: Small molecule
- Molecular weight: 452
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.67
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL29846
- Molecule type: Small molecule
- Molecular weight: 466.03
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.88
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRC2 catalytic core MTase activity (unknown origin) by MTase Glo assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(CCC(=O)NCCCCC(=O)N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
- Properties:
- ChEMBL ID: CHEMBL5275319
- Molecular weight: 960.15
- Heavy atoms: 69
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 217.96
- LogP: 5.64
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.76; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CNC(=O)CCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL4755687
- Molecule type: Unknown
- Molecular weight: 461.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.33
- LogP: 2.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SMMC-7721 cells assessed as inhibition of cell growth incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5275716
- Molecular weight: 376.84
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.92
- LogP: 2.6
- Rotatable bonds: 5
- 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 = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13700; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5286910
- Molecular weight: 362.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.92
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2062154
- Preferred name: CI-988
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 614.74
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.62
- LogP: 4.86
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](Cc1ccccc1)NC(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL368803
- Molecule type: Small molecule
- Molecular weight: 541.65
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.52
- LogP: 5.26
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to FXa in presence of Zn2+
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]c(Cc3ccccn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL204126
- Molecule type: Small molecule
- Molecular weight: 251.29
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.44
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL381148
- Molecule type: Small molecule
- Molecular weight: 237.27
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.44
- LogP: 1.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.57