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 A2780 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(OC)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL467163
- Molecule type: Small molecule
- Molecular weight: 873.99
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 239.75
- LogP: 3.9
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL126916
- Molecule type: Small molecule
- Molecular weight: 853.96
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Bipolaris leersiae assessed as inhibition of conidial germination at 500 ppm after 24 hrs by microscopy
- Assay organism: Bipolaris leersiae
- Target name: Bipolaris leersiae
- Target type: ORGANISM
- Target organism: Bipolaris leersiae

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL502498
- Molecule type: Small molecule
- Molecular weight: 158.58
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.06
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1c(O)c(C)c(Cl)c(OC)c1Cl
- Properties:
- ChEMBL ID: CHEMBL443600
- Molecule type: Small molecule
- Molecular weight: 237.08
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GABAA alpha-1 benzodiazepine binding site (unknown origin)
- Assay organism: Homo sapiens
- Target name: Gamma-aminobutyric acid receptor subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL483158
- Preferred name: ALISERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.93
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.93
- LogP: 5.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3586473
- Molecule type: Small molecule
- Molecular weight: 488.91
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.7
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)OCc1cn(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)nn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5571526
- Molecular weight: 755.91
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 200.25
- LogP: 2.67
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.27

## 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 17890; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
- Properties:
- ChEMBL ID: CHEMBL4100183
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.57
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4064742
- Molecule type: Small molecule
- Molecular weight: 480.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.37
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 1 kg/ha after 14 days by pot test
- Assay organism: Poa annua
- Target name: Poa annua
- Target type: ORGANISM
- Target organism: Poa annua

## Reference Molecule A
- Canonical SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL1880257
- Preferred name: PROMETRYN
- Molecule type: Small molecule
- Molecular weight: 241.36
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.77

## 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: CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL1892987
- Preferred name: DINOSEB
- Molecule type: Small molecule
- Molecular weight: 240.21
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 106.51
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL404367
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.86
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.01; units nM; pChEMBL 8.3; comment active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1970104
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 4.4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Increased chromatin condensation in HeLa cells-IC50. (Class of assay: confirmatory)
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1200563
- Preferred name: CERIVASTATIN SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 481.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.71
- LogP: 0.55
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## 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; value 10000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL221872
- Molecule type: Small molecule
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AKT in STZ-induced rat INS-1 832/13 cells assessed as increase in Akt phosphorylation at 5 to 20 uM after 24 hrs by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: INS-1 832/13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL4740109
- Molecule type: Unknown
- Molecular weight: 335.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.2
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.9

## 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[C@@]12C=C(CO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
- Properties:
- ChEMBL ID: CHEMBL4646903
- Molecule type: Unknown
- Molecular weight: 308.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.4
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen 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: CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2165178
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.46
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82800; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL2165175
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CYP450 Inhibition Assay: The ability of the R and S enantiomers of (4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol to inhibit the common drug metabolizing isoforms of cytochrome P450 (CYP) was evaluated against the following isoforms: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, and CYP3A4. The compounds were incubated in duplicate with eight test compound concentrations (final DMSO concentration of 0.2%) with human liver microsomes (0.25 or 0.5 mg/mL) and NADPH (1 mM) in the presence of CYP isoform specific probe substrates (phenacetin, bupropion, taxol, diclofenac, mephenyloin, dextromethorphan, testosterone) at the Km for 10-20 minutes at 37° C. Selective CYP isoform inhibitors (furafulline, ticlopidine, quercetin, sulfaphenazole, ticlopidine, quinidine, ketoconazole) were screened alongside the test compounds as positive controls.
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc([C@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3962269
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11800; units nM; pChEMBL 4.93; comment 377002

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc([C@@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3939800
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant [316(nM)] in mouse isolated vas deferens using the cannabinoid receptor agonist.
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL285153
- Molecule type: Small molecule
- Molecular weight: 429.35
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL36569
- Molecule type: Small molecule
- Molecular weight: 522.27
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 6.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine spleen adenosine deaminase type 9 by spectrophotometry
- Assay organism: Bos taurus
- Assay tissue: Spleen
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL459570
- Molecule type: Small molecule
- Molecular weight: 378.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.7
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.15; units nM; pChEMBL 8.94

## Query Molecule B
- Canonical SMILES: CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL296435
- Preferred name: (+)-EHNA
- Molecule type: Small molecule
- Molecular weight: 277.37
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium bovis BCG B47-2 harboring V681I mutant assessed as inhibition of bacterial growth incubated for 5 days by broth dilution method
- Assay organism: Mycobacterium tuberculosis variant bovis
- Target name: Mycobacterium tuberculosis variant bovis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis variant bovis

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCCCC1)c1cc2ccccc2[se]1
- Properties:
- ChEMBL ID: CHEMBL5284269
- Molecular weight: 334.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## 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: O=C(NC1CCCCCCC1)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5286624
- Molecular weight: 287.43
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CHO-AA8
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1
- Properties:
- ChEMBL ID: CHEMBL325876
- Molecule type: Small molecule
- Molecular weight: 390.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.14
- LogP: 4.47
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: COc1cc(OCCN(C)C)c2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1
- Properties:
- ChEMBL ID: CHEMBL114587
- Molecule type: Small molecule
- Molecular weight: 493.01
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.82
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.43