jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in cat assessed as motor deficit at 2 to 4 mg/kg, iv
- Assay organism: Felis catus
- Target name: Felis catus
- Target type: ORGANISM
- Target organism: Felis catus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC2=C(CC(N(C)C)C2)C[C@H]1OC(C)=O.Cc1ccc(S(=O)(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3273025
- Molecule type: Small molecule
- Molecular weight: 453.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.21
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.42

## 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: OC1CCC2=C(C1)CC(N1CCCC1)C2
- Properties:
- ChEMBL ID: CHEMBL3273034
- Molecule type: Small molecule
- Molecular weight: 207.32
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity against histamine H1 receptor
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL327497
- Molecule type: Small molecule
- Molecular weight: 674.82
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.9
- LogP: 7.01
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.62; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL95125
- Molecule type: Small molecule
- Molecular weight: 756.73
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.02
- LogP: 7.58
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to FGF1 by surface plasmon resonance-based solution affinity assay
- Target name: Fibroblast growth factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2087910
- Molecule type: Small molecule
- Molecular weight: 988.81
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 24
- TPSA: 400.02
- LogP: -18.68
- Rotatable bonds: 27
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(=O)N(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])Cc1ccccc1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2087905
- Molecule type: Small molecule
- Molecular weight: 820.62
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 20
- TPSA: 333.59
- LogP: -16.08
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CCNC(=S)Nc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2417812
- Molecule type: Small molecule
- Molecular weight: 515.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.84
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)N2CCCC3(O)c4ccccc4N(C)C23)c1
- Properties:
- ChEMBL ID: CHEMBL4568342
- Molecule type: Unknown
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplatelet activity in Sprague-Dawley rat platelet-rich plasma assessed as inhibition of CaCl2-induced platelet aggregation at 1 ug/ml preincubated for 5 mins followed by CaCl2 addition and measured after 5 mins by light microscopic analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)N[C@@H](Cc1ccc(OCC#CCO)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4855896
- Molecule type: Unknown
- Molecular weight: 347.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 1.75
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.44

## 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#CCOc1ccc(C[C@H](NC(=O)CCC)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4865091
- Molecule type: Unknown
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 2
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Prodrug activation assessed as recombinant human DcpS mediated compound hydrolysis at 30 uM measured up to 120 mins by RP-HPLC analysis
- Assay organism: Homo sapiens
- Target name: m7GpppX diphosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N
- Properties:
- ChEMBL ID: CHEMBL4632744
- Molecule type: Unknown
- Molecular weight: 552.55
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 222.48
- LogP: 0.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: N.Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4646578
- Molecule type: Unknown
- Molecular weight: 612.58
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 242.71
- LogP: 0.63
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: pKi value for 5-hydroxytryptamine 2 receptor binding site
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL333246
- Molecule type: Small molecule
- Molecular weight: 299.44
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 11.41
- LogP: 2.94
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.94; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CSc1ccc2c(c1)C(CCN)=CC2
- Properties:
- ChEMBL ID: CHEMBL122536
- Preferred name: METHIOTHEPINE
- Molecule type: Small molecule
- Molecular weight: 205.33
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 26.02
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease: Alpha-Galactosidase Counter Screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473]
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(Cl)c2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL1088561
- Molecule type: Small molecule
- Molecular weight: 399.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.06
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.75

## 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 Potency; value 9127.5; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(C#Cc2c[nH]c(=O)c3cncnc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1095171
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.1
- LogP: 1.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ICR mouse assessed as clinical signs at 10 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL3318913
- Molecule type: Small molecule
- Molecular weight: 380.25
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.61
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: COc1ccc(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)nc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3318911
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.84
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A-427 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-427
- Target name: A-427
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)CC(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4860738
- Molecule type: Unknown
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.03
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT 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: C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CCC5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1215751
- Preferred name: LAXIRACEMOSIN E
- Molecule type: Small molecule
- Molecular weight: 449.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 7.21
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CCC5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1215686
- Preferred name: LAXIRACEMOSIN A
- Molecule type: Small molecule
- Molecular weight: 451.7
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 7.29
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell growth incubated for 24 to 72 hrs by CCK8 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: CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)NC5CCCC5)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5590564
- Molecular weight: 657.89
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.39
- LogP: 6.08
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccc(F)cc5)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL5593128
- Molecular weight: 668.84
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 6.41
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell growth incubated for 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: Cc1cccc(/C(N)=N/NC(=S)N2CCCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4473437
- Molecule type: Unknown
- Molecular weight: 291.42
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.54
- LogP: 1.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## 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 IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: N/C(=N\NC(=S)N1CCCCCC1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3104917
- Molecule type: Small molecule
- Molecular weight: 277.4
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.54
- LogP: 1.45
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Hydroxyapatite
- Target type: MACROMOLECULE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCOCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2064268
- Molecule type: Small molecule
- Molecular weight: 372.33
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 1.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## 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: COP(=O)(O)CP(=O)(O)OC
- Properties:
- ChEMBL ID: CHEMBL3577847
- Molecule type: Small molecule
- Molecular weight: 204.05
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.06
- LogP: 0.61
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of neuraminidase H274Y mutant in Oseltamivir-resistant Influenza A virus A/Berlin/55/08(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3120197
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.51
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.5; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 9.54