jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein tweety homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL4747471
- Molecule type: Unknown
- Molecular weight: 336.5
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 3.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.86

## 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: NC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2)sc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL4791938
- Molecule type: Unknown
- Molecular weight: 379.89
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE3A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3393195
- Molecule type: Small molecule
- Molecular weight: 475.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.49
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## 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: COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3393194
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.49
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of radiolabeled CP5549 binding to human Cannabinoid receptor 1 expressed in CHO cells by competition assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL220360
- Preferred name: TARANABANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 515.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.01
- LogP: 6.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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 IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL217862
- Molecule type: Small molecule
- Molecular weight: 421.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT8 cells after 72 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\c1ccc2[nH]ccc2c1)C(=O)c1cc(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4517314
- Molecule type: Unknown
- Molecular weight: 326.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 421; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: C/C(=C\c1ccc2c(ccn2C)c1)C(=O)c1cc(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4588464
- Molecule type: Unknown
- Molecular weight: 340.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 5.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 122; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from rat synaptosomal DAT expressed in HEK293 cells by microplate scintillation counter
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
- Properties:
- ChEMBL ID: CHEMBL471001
- Molecule type: Small molecule
- Molecular weight: 246.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## 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 IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
- Properties:
- ChEMBL ID: CHEMBL512851
- Molecule type: Small molecule
- Molecular weight: 276.41
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.33
- LogP: 2.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to reverse inhibition of T-cell proliferation, by measuring [3H]thymidine uptake up to a concentration of 10 uM (Antagonistic activity, immunosuppression)
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: T-cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCC/C=C\C[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL161316
- Molecule type: Small molecule
- Molecular weight: 846.11
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.36
- LogP: 5.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C/C=C/C=O)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL349585
- Molecule type: Small molecule
- Molecular weight: 832.04
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.43
- LogP: 4.21
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL431770
- Preferred name: ISTRADEFYLLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 384.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## 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: CCn1c(=O)c2c(nc(/C=C/c3ccc(C(=O)OC)c(OC)c3)n2C)n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL3093081
- Molecule type: Small molecule
- Molecular weight: 412.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 97.35
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Plasmodium falciparum eta-carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration method
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OB(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL21485
- Preferred name: PHENYLBORONIC ACID
- Molecule type: Small molecule
- Molecular weight: 121.93
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: -0.63
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: O=[As](O)(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL364571
- Preferred name: PHENYLARSONIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.04
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 57.53
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity in drug sensitive human K562 cells assessed as reduction in cell viability at 10 uM incubated for 48 hrs by XTT assay relative to imatinib
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cccc3ccccc23)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4126582
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## 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: COc1ccc(-c2ccccc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4126299
- Molecule type: Small molecule
- Molecular weight: 442.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human Abl kinase by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL564575
- Molecule type: Small molecule
- Molecular weight: 478.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74000; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL556669
- Molecule type: Small molecule
- Molecular weight: 457.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.76
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat GluA3 receptor flip isoform expressed in HEK293 cells by Fluo-4/Ca2+ assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3786824
- Molecule type: Small molecule
- Molecular weight: 331.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 166.07
- LogP: -0.57
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## 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: CS(=O)(=O)c1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3786380
- Molecule type: Small molecule
- Molecular weight: 408.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 187.32
- LogP: -0.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production at 50 uM preincubated for 2 hrs with compound followed by LPS-stimulation and measured after 24 hrs by Griess reagent based 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: O=C(O)[C@@H]1Cc2cc(O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3740830
- Molecule type: Small molecule
- Molecular weight: 827.74
- Heavy atoms: 58
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 20
- TPSA: 355.75
- LogP: -5.37
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53100; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2N1C(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3741758
- Molecule type: Small molecule
- Molecular weight: 665.6
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 276.6
- LogP: -3.19
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-468 cells assessed as cell growth inhibition at 300 uM after 48 hrs by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1/C=N\NC(=S)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3581210
- Molecule type: Small molecule
- Molecular weight: 306.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.56
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.39

## 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: S=C(N/N=C\c1ccco1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3581212
- Molecule type: Small molecule
- Molecular weight: 251.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.56
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus Balb/c (mouse) assessed as inhibition of pentylenetetrazol-induced mortality at 150 to 200 mg/kg, ip pretreated 30 min before pentylenetetrazol challenge by pentylenetetrazol test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nn(C(=O)c2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2235113
- Molecule type: Small molecule
- Molecular weight: 457.14
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## 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: COc1ccc(C(=O)Nc2c(C)nn(C(=O)c3ccc(OC)cc3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2235112
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0