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: Inhibition of cell to cell spread of HSV1
- Assay organism: Human herpesvirus 1 strain KOS
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL265885
- Molecule type: Small molecule
- Molecular weight: 961.87
- Heavy atoms: 66
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 27
- TPSA: 445.08
- LogP: -10.72
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.07

## 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 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL262707
- Molecule type: Small molecule
- Molecular weight: 1167.2
- Heavy atoms: 79
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 29
- TPSA: 506.08
- LogP: -10.4
- Rotatable bonds: 25
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CrtN in Staphylococcus aureus Newman after 12 resistant development passages under 0.15% v/v H2O2 assessed as reduction in staphyloxanthin levels under IC90 level after 48 hrs by spectrophotometric method-based pigment inhibition assay
- Assay organism: Staphylococcus aureus subsp. aureus str. Newman
- Target name: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain Newman)

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
- Properties:
- ChEMBL ID: CHEMBL4101749
- Molecule type: Small molecule
- Molecular weight: 388.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4086008
- Molecule type: Small molecule
- Molecular weight: 389.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.38
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of COX-2 expression in LPS/INF-gamma-stimulated human primary monocytes up to 30 uM by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Monocyte
- Target name: Monocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
- Properties:
- ChEMBL ID: CHEMBL1242196
- Preferred name: DEHYDROMUTACTIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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: Cc1cc(O)cc2oc(Cc3cc(O)cc(=O)o3)cc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL1242197
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.88
- LogP: 2.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Swiss 3T3 Mouse fibroblast proliferation
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL60472
- Molecule type: Small molecule
- Molecular weight: 622.77
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 7.99
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC)ccc3n1C)n2C
- Properties:
- ChEMBL ID: CHEMBL294341
- Molecule type: Small molecule
- Molecular weight: 622.77
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 7.99
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL470715
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to LPA1 receptor (unknown origin) by cell-based backscattering interferometry
- Assay organism: Homo sapiens
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCc1ccccc1)O[C@H](CBr)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4646737
- Molecule type: Unknown
- Molecular weight: 465.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.06
- LogP: 4.77
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 19.9; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL117021
- Preferred name: LYSOPHOSPHATIDIC ACID
- Molecule type: Small molecule
- Molecular weight: 436.53
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 5.04
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CXCR1
- Target name: C-X-C chemokine receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O
- Properties:
- ChEMBL ID: CHEMBL491134
- Molecule type: Small molecule
- Molecular weight: 457.79
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.88
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)c1
- Properties:
- ChEMBL ID: CHEMBL516184
- Molecule type: Small molecule
- Molecular weight: 415.42
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.88
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
- Assay organism: Mus musculus
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCNCC4)cn3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2203433
- Molecule type: Small molecule
- Molecular weight: 478.55
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.41
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.7; units nM; pChEMBL 7.45

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(OC4CCN(CC(F)(F)F)CC4)cn3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2203436
- Molecule type: Small molecule
- Molecular weight: 560.58
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.62
- LogP: 5.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b clinical isolate RO-1 expressing NS5B assessed as inhibition of viral replication after 4 days by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(N4CC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3121642
- Molecule type: Small molecule
- Molecular weight: 514.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.62
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(-c4ccc(NS(C)(=O)=O)cc4)cnc23)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3121654
- Molecule type: Small molecule
- Molecular weight: 507.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes at 2 uM after 1 hr by ZQ-LC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C2C(C#CCCCCl)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31
- Properties:
- ChEMBL ID: CHEMBL3814570
- Molecule type: Small molecule
- Molecular weight: 317.82
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31
- Properties:
- ChEMBL ID: CHEMBL303062
- Preferred name: SECURININE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 217.27
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 1.41
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at LXR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4071212
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## 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: N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nnn[nH]3)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4072240
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetric assay
- Assay organism: Homo sapiens
- Target name: Lethal(3)malignant brain tumor-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2426364
- Molecule type: Small molecule
- Molecular weight: 529.73
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.13
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL2426375
- Molecule type: Small molecule
- Molecular weight: 446.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human FYN at 10 uM relative to control
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## 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: Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL249097
- Molecule type: Small molecule
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 3.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT8 cells at 10 uM after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1C[C@H]1OC(=O)C(O)=C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1928041
- Preferred name: LONIPHENYRUVIRIDOSIDE D
- Molecule type: Small molecule
- Molecular weight: 520.49
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 192.44
- LogP: -0.17
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## 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[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/c1cc(C(=O)[O-])c[n+](CCCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1928042
- Preferred name: DEMETHYL LONIJAPOSIDE A
- Molecule type: Small molecule
- Molecular weight: 565.53
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 227.22
- LogP: -2.22
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced COX-2 mRNA expression at 10 uM after 24 hrs by RT-qPCR analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Fc1cc(Nc2ncnc3[nH]cnc23)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4215180
- Molecule type: Small molecule
- Molecular weight: 263.66
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(CCn2cnc3c(NCc4ccccc4Cl)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4208195
- Molecule type: Small molecule
- Molecular weight: 419.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1