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 A549 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CN(C)C)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL4299407
- Molecule type: Small molecule
- Molecular weight: 1091.39
- Heavy atoms: 77
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 266.19
- LogP: 4.66
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3580; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cccc(-c4cn(CCCCCCC(=O)NO)nn4)c3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL4299419
- Molecule type: Small molecule
- Molecular weight: 1035.33
- Heavy atoms: 73
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 18
- TPSA: 260.12
- LogP: 4.19
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CAMK2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1088391
- Molecule type: Small molecule
- Molecular weight: 273.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1086796
- Molecule type: Small molecule
- Molecular weight: 345.78
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Klebsiella pneumonia MTCC 109 assessed as zone of inhibition at 1 mg/disc after 24 hrs incubation by disc diffusion assay
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccoc2)[C@@H]2CCCC=C12
- Properties:
- ChEMBL ID: CHEMBL3289262
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.05
- LogP: 3.73
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.81

## 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: N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCC=C12
- Properties:
- ChEMBL ID: CHEMBL3289250
- Molecule type: Small molecule
- Molecular weight: 414.89
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.95
- LogP: 4.97
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus agalactiae after 24 hrs by two fold dilution assay
- Assay organism: Streptococcus agalactiae
- Target name: Streptococcus agalactiae
- Target type: ORGANISM
- Target organism: Streptococcus agalactiae

## Reference Molecule A
- Canonical SMILES: CC(C)=C1NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL4579722
- Molecule type: Unknown
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.32
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## 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)[C@H](O)c1nc2ccccc2c(=O)n1[C@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(S(C)(=O)=O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4519134
- Molecule type: Unknown
- Molecular weight: 566.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 139.11
- LogP: 2.2
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
- Properties:
- ChEMBL ID: CHEMBL14923
- Molecule type: Small molecule
- Molecular weight: 309.8
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 187; units nM; pChEMBL 6.73
- type ED50; relation =; value 3450; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
- Properties:
- ChEMBL ID: CHEMBL36005
- Molecule type: Small molecule
- Molecular weight: 337.85
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 2.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell viability after 48 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: CLL2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Cl)n4[C@@H]3C[C@]21O
- Properties:
- ChEMBL ID: CHEMBL3298665
- Molecule type: Small molecule
- Molecular weight: 331.16
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.6
- LogP: 0.56
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## 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: CO[C@@]12C[C@@H]3[C@H]([C@@H]1N(C)C(=O)N2C)N(C)C(=O)c1ccc(Br)n13
- Properties:
- ChEMBL ID: CHEMBL3298979
- Molecule type: Small molecule
- Molecular weight: 383.25
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.02
- LogP: 1.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Enterovirus D68 US/IL/14-18956 infected in human RD cells assessed as inhibition of virus-induced cytopathic effect incubated for 5 mins under shaking condition and measured after 3 days by neutral red dye-based photometric method
- Assay organism: enterovirus D68
- Target name: enterovirus D68
- Target type: ORGANISM
- Target organism: enterovirus D68

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCCC1)c1cc(-c2cccs2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4525860
- Molecule type: Unknown
- Molecular weight: 351.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL1086
- Preferred name: DIBUCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.49
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Target name: Semliki Forest virus
- Target type: ORGANISM
- Target organism: Semliki Forest virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c(Br)c(-c2ccncc2)n1
- Properties:
- ChEMBL ID: CHEMBL54060
- Molecule type: Small molecule
- Molecular weight: 267.09
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.92
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## 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 ED50; units mg.kg-1; comment Inactive
- type ED50; units mg.kg-1; comment Inactive

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c(Cl)c(-c2ccc(OCc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL55677
- Molecule type: Small molecule
- Molecular weight: 327.77
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.26
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Dihydrofolate reductase Inhibitor of Escherichia coli
- Assay organism: Escherichia coli
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL266611
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.81
- LogP: 0.8
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL13796
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.81
- LogP: 2.36
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 9.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric modulatory activity at FLAG-tagged wild type human cytomegalovirus US28 receptor expressed in HEK293T cells by PathDetectElk1 assay
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEK-293T
- Target name: G-protein coupled receptor homolog US28
- Target type: SINGLE PROTEIN
- Target organism: Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)

## Reference Molecule A
- Canonical SMILES: N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL34166
- Preferred name: BERLEX COMPOUND
- Molecule type: Small molecule
- Molecular weight: 445.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.26
- LogP: 5.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4570.88; units nM; pChEMBL 5.34
- type EC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL93240
- Preferred name: METITEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.56
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Neuroprotective activity in rat hippocampal neurons assessed as protection against ammonium acetate induced cell death by measuring neuronal viability after 5 hrs by carboxyfluorescein diacetate dye based fluorimetric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Hippocampal neurone
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCOCC)cc1O
- Properties:
- ChEMBL ID: CHEMBL3809502
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC2CN(C(C)=O)C2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3809216
- Molecule type: Small molecule
- Molecular weight: 355.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 axenic amastigotes
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Clc1ccc2[nH]c3c[n+](CCCc4ccccc4)ccc3c2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL597787
- Molecule type: Small molecule
- Molecular weight: 401.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 19.67
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18600; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: Brc1ccc2[nH]c3c[n+](Cc4ccc5ccccc5c4)ccc3c2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL596960
- Molecule type: Small molecule
- Molecular weight: 468.19
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 19.67
- LogP: 2.58
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aurora kinase B in human HeLa cells assessed as delay in mitotic arrest by accumulation of multinucleated cells with 4N/8N DNA content at 10 to 1000 nM after 48 hrs by propidium iodide staining-based FACS flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2398657
- Molecule type: Small molecule
- Molecular weight: 536.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.55
- LogP: 6.13
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## 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: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Ionophoric activity across large unilamellar vesicles containing 95:5 egg yolk phosphatidylcholine and phosphatidylglycerol assessed as apparent first order rate constant for Na+ transport at 1% of total concentration of lipids at 25 degC measured every 30 mins over 14 hrs by 23Na+ NMR analysis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL3628511
- Molecule type: Small molecule
- Molecular weight: 1083.28
- Heavy atoms: 75
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 378.74
- LogP: -0.26
- Rotatable bonds: 31
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## 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: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1