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: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)Cc2cn(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL563727
- Molecule type: Small molecule
- Molecular weight: 477.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.33
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CC12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2
- Properties:
- ChEMBL ID: CHEMBL564487
- Preferred name: ISOMER A
- Molecule type: Small molecule
- Molecular weight: 479.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.43
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)CCN2c1ncnc2cc3c(cc12)NCN3CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5425121
- Molecular weight: 386.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 47.53
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cnc(N2CCCC2)nc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL5400539
- Molecular weight: 592.03
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 138.78
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)[C@H]1[C@H](S(=O)(=O)F)C[C@H]1NC2=O
- Properties:
- ChEMBL ID: CHEMBL5630661
- Molecular weight: 269.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 1.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5030; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus topoisomerase 1-mediated relaxation of supercoiled pBR322 at 100 uM after 60 mins using ethidium bromide staining by agarose gel electrophoresis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)NCCNC(=O)CCCCCCCCC(=O)NCCNC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630374
- Molecule type: Small molecule
- Molecular weight: 1035.12
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 257.24
- LogP: 5.99
- Rotatable bonds: 19
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## 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: CC[C@@]1(OC(=O)NCCNC(=O)CCCSSCCCC(=O)NCCNC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630373
- Molecule type: Small molecule
- Molecular weight: 1071.2
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 257.24
- LogP: 5.81
- Rotatable bonds: 19
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on total cell surface glycosylation in mouse B16F10 cells assessed as inhibition of biotinylated PSA-lectin binding at 102.4 uM after 3 days by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4537726
- Molecule type: Unknown
- Molecular weight: 589.52
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 196.13
- LogP: -0.59
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.17

## 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: COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OCC(C)C)[C@@H](OC(C)=O)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4473856
- Molecule type: Unknown
- Molecular weight: 609.55
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 205.36
- LogP: 0.26
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of maltase in rat small intestine using maltose as substrate by Lineweaver-Burk plot based secondary replot analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Small intestine
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3222194
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.02
- LogP: 0.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Pseudomonas aeruginosa assessed as reduction in bacterial growth by broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1440
- Preferred name: TETRACYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 181.62
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c(C(=O)N/N=C(/N=N/c2ccccc2)c2ccccc2O)c1C
- Properties:
- ChEMBL ID: CHEMBL5268196
- Molecular weight: 361.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.2
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1N(Cc1ccccc1)C(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4638553
- Molecule type: Unknown
- Molecular weight: 482.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 6.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(NCCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1
- Properties:
- ChEMBL ID: CHEMBL4644522
- Molecule type: Unknown
- Molecular weight: 364.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 35.5
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the growth of methotrexate sensitive L1210 leukemia/S cells in culture
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2cc(COc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL139551
- Molecule type: Small molecule
- Molecular weight: 440.41
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 184.96
- LogP: 1.54
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Nc1nc(=O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL36739
- Molecule type: Small molecule
- Molecular weight: 439.43
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 187.5
- LogP: 1.17
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of cell growth (Cytostatic activity) of human T-lymphoblastoid CCRF-CEM cell line (ATCC CCL 119)
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(F)cc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2368994
- Molecule type: Small molecule
- Molecular weight: 472.43
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.73
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## 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 IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: OC[C@H]1OC(n2cnc3c(-c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL612141
- Molecule type: Small molecule
- Molecular weight: 362.77
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.52
- LogP: 0.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human UACC-903 cells xenografted in Harlan Sprague-Dawley athymic nude mouse assessed as effect on body weight at 0.76 uM, ip administered three times per week
- Assay organism: Mus musculus
- Assay cell type: UACC-903
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [Se]=C=NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL442870
- Preferred name: PHENETHYLISOSELENOCYANATE
- Molecule type: Small molecule
- Molecular weight: 210.14
- Heavy atoms: 11
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 1.3
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## 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: [Se]=C=NCCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL443508
- Preferred name: PHENYLBUTYL ISOSELENOCYANATE
- Molecule type: Small molecule
- Molecular weight: 238.19
- Heavy atoms: 13
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 2.08
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against [N-methyl-3H]WIN-35428 in murine kidney cells transfected with human dopamine transporter.
- Assay cell type: kidney
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL2112915
- Molecule type: Small molecule
- Molecular weight: 339.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)CN2C
- Properties:
- ChEMBL ID: CHEMBL345689
- Molecule type: Small molecule
- Molecular weight: 335.88
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human C-28/I2 cells assessed as cell survival after 24 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL55587
- Molecule type: Small molecule
- Molecular weight: 639.03
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 8.78
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55568
- Molecule type: Small molecule
- Molecular weight: 703.12
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 10.47
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Non-competitive inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL36506
- Preferred name: NOVOBIOCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 612.63
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 200.01
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## 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: Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)C(N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2
- Properties:
- ChEMBL ID: CHEMBL4286501
- Molecule type: Small molecule
- Molecular weight: 641.66
- Heavy atoms: 44
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 278.15
- LogP: -3.35
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse model of hypereosinophilia assessed as induction of kidney lesions at 350 umol/kg, ip dosed daily 2 hrs before allergen challenge for 10 days and measured 24 hrs after last dose by Gomori's trichrome staining based histological analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL126657
- Molecule type: Small molecule
- Molecular weight: 288.73
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## 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: COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4166454
- Molecule type: Small molecule
- Molecular weight: 328.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.21
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0