jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound in DMSO by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3605965
- Molecule type: Small molecule
- Molecular weight: 325.8
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.13
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## 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

## Query Molecule B
- Canonical SMILES: CCSCC(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3605935
- Molecule type: Small molecule
- Molecular weight: 344.87
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipocyte browning in mouse 3T3-L1 cells assessed as increase in OPLAH mRNA expression by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4743677
- Molecule type: Unknown
- Molecular weight: 349.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.26
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.55

## 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: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LTA4 hydrolase in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Leukotriene A-4 hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL481672
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.83
- LogP: 6.48
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ccccc5)cc4)cc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL480949
- Molecule type: Small molecule
- Molecular weight: 504.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.8
- LogP: 7.45
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of phenotypic perturbation in human ONS cells assessed as increase in mitochondrial marker at 10 uM after 24 hrs by mitotracker orange staining based assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: ONS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL3797822
- Molecule type: Small molecule
- Molecular weight: 239.07
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 58.88
- LogP: 2.03
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## 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: C/C(=C\[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1765401
- Preferred name: JASPLAKINOLIDE Z1
- Molecule type: Small molecule
- Molecular weight: 727.7
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 172.06
- LogP: 5.22
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on behavioral changes in icv dosed Wistar rat assessed as increase in spontaneous locomotory activity after 3 days by open-field studies
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CCSC)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL497393
- Molecule type: Small molecule
- Molecular weight: 384.45
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.96
- LogP: 0.56
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## 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: COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL498418
- Molecule type: Small molecule
- Molecular weight: 384.45
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.96
- LogP: 0.56
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of carbachol-induced tonic contractile response in guinea pig ileal longitudinal smooth muscle
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COCCO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])C1c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL150066
- Molecule type: Small molecule
- Molecular weight: 333.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.08
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 94700; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: CC1=NC(C)=C([N+](=O)[O-])C(c2ccccn2)/C1=C(\O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL53390
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.85
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 15 mins by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291124
- Molecule type: Small molecule
- Molecular weight: 501.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 216; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291127
- Molecule type: Small molecule
- Molecular weight: 486.68
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.51
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HTLV1 in human PBMC at 5 uM
- Assay organism: Human T-cell leukemia virus type I
- Target name: Human T-cell leukemia virus type I
- Target type: ORGANISM
- Target organism: Human T-cell leukemia virus type I

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(CC1CC(n2cc(F)c(=O)[nH]c2=O)ON1C)OCC
- Properties:
- ChEMBL ID: CHEMBL365320
- Molecule type: Small molecule
- Molecular weight: 365.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.86
- LogP: 1.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.72

## 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: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CK1alpha/CK1delta in human U2OS cells co-expressing Bmal1-dLuc assessed as modulation circadian clock by measuring drug level causing 5 hrs circadian period lengthening measured every 100 mins by luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Casein kinase I isoform alpha/delta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C1CC1)n1cnc2c(N(C)Cc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21
- Properties:
- ChEMBL ID: CHEMBL4444505
- Molecule type: Unknown
- Molecular weight: 461.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.11
- LogP: 4.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## 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 EC; comment Not Active

## Query Molecule B
- Canonical SMILES: COCC1CCCN1c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL4551625
- Molecule type: Unknown
- Molecular weight: 448.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.1
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of HDAC5 gene expression in human MCF7 cells at 3 uM incubated for 24 hrs by whole transcriptome analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Nc1c(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL4854692
- Molecule type: Unknown
- Molecular weight: 401.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.25
- LogP: 5.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## 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: N=C(NO)c1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4846752
- Molecule type: Unknown
- Molecular weight: 368.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 102.09
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR L858R/T790M mutant phosphorylation at Y1086 residue in human H1975 cells up to 1000 nmol/L after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
- Properties:
- ChEMBL ID: CHEMBL4066170
- Molecule type: Small molecule
- Molecular weight: 533.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.37
- LogP: 4.66
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## 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: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
- Properties:
- ChEMBL ID: CHEMBL4079658
- Molecule type: Small molecule
- Molecular weight: 515.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.37
- LogP: 4.52
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL1/ALK in human SR cells assessed as increase in ALK degradation at 500 nM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SR
- Target name: von Hippel-Lindau disease tumor suppressor/ALK
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCCCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4862960
- Molecule type: Unknown
- Molecular weight: 1022.33
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 195.07
- LogP: 7.39
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## 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: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4865374
- Molecule type: Unknown
- Molecular weight: 794.91
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 179.02
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: VR
- Label type: binary
- Binary semantics: activity
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]oc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL17929
- Molecule type: Small molecule
- Molecular weight: 102.05
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.86
- LogP: -1.34
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## 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 VR; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1oc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3142934
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.69
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza B virus (strain B/Lee/1940)

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL191512
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 1.93
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL370760
- Molecule type: Small molecule
- Molecular weight: 314.38
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 0.53
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 24 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOCCCOP(=O)([O-])CCCC(=O)N(C)O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4278442
- Molecule type: Small molecule
- Molecular weight: 445.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 1.52
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55870; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)Oc1ccc(COP(=O)(CCCC(=O)N(C)O)OCc2ccc(OC(=O)C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4286765
- Molecule type: Small molecule
- Molecular weight: 549.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 128.67
- LogP: 5.36
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6