jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to TG2 (unknown origin) assessed as dissociation constant at 30 degree C by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Protein-glutamine gamma-glutamyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5439421
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cc1cc(N(C)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5404923
- Molecular weight: 1052.31
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 227.93
- LogP: 5.86
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization at >= 10 uM measured up to 90 secs in presence of PNU-120596 by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCc1ccccc1)CC[N+](C)(C)C2.[I-]
- Properties:
- ChEMBL ID: CHEMBL4083525
- Molecule type: Small molecule
- Molecular weight: 425.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 0.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## 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: COc1cc2c(cc1OCc1ccccc1)C[N+](C)(C)CC2.[I-]
- Properties:
- ChEMBL ID: CHEMBL4099972
- Molecule type: Small molecule
- Molecular weight: 425.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 0.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of cell proliferation in rat beta cells incubated for 4 days by EdU incorporation assay
- Assay organism: Rattus norvegicus
- Assay cell type: Pancreatic beta cell
- Target name: Pancreatic beta cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4647659
- Molecule type: Unknown
- Molecular weight: 494.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.56
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4638292
- Molecule type: Unknown
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.33
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human cytosolic phosphoenolpyruvate carboxykinase (PEPCK) enzyme
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21
- Properties:
- ChEMBL ID: CHEMBL120708
- Molecule type: Small molecule
- Molecular weight: 463.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.78
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2110; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)c2[nH]c(CC)nc2n(CCCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL120635
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 1.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse xenografted with human DOHH2 cells assessed as mortality at 10 mg/kg, ip administered Q7d for 3 weeks
- Assay organism: Mus musculus
- Assay cell type: DOHH-2
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2071202
- Molecule type: Small molecule
- Molecular weight: 359.82
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2071201
- Molecule type: Small molecule
- Molecular weight: 404.27
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CAMP mRNA expression in human VA10 cells at 4 mM after 24 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: VA10
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C([O-])CCCc1ccccc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1746
- Preferred name: SODIUM PHENYLBUTYRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 186.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -2.24
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## 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: CCC(C)(C)C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1650317
- Preferred name: SODIUM 2,2-DIMETHYLBUTYRATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 138.14
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -2.82
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenesis activity in HUAEC assessed as inhibition of VEGF-induced cell proliferation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)C3=C4[C@@](C)(CC[C@@H](O)[C@]4(C)[C@@]2(O)CC1)CO3
- Properties:
- ChEMBL ID: CHEMBL1812032
- Preferred name: LIBERTELLENONE F
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97800; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)O/C=C/[C@@](C)(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL494856
- Preferred name: CYTOCHALASIN E
- Molecule type: Small molecule
- Molecular weight: 495.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.46
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CK1delta in presence of [gamma33P]-ATP
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL4445830
- Molecule type: Unknown
- Molecular weight: 322.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL1951415
- Molecule type: Small molecule
- Molecular weight: 337.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human fibroblast at 300 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL1085391
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: -2.65
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.33

## 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: CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL1085632
- Molecule type: Small molecule
- Molecular weight: 400.52
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: -0.65
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN-74 cells
- Assay organism: Homo sapiens
- Assay cell type: MKN-74
- Target name: MKN-74
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)C([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)C([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C(C)C)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5272599
- Molecular weight: 1648.88
- Heavy atoms: 113
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 31
- TPSA: 562.74
- LogP: 0.51
- Rotatable bonds: 11
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6210; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1236460
- Preferred name: THIOSTREPTON
- Molecule type: Unknown
- Molecular weight: 1664.92
- Heavy atoms: 114
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 31
- TPSA: 562.74
- LogP: 0.77
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplatelet activity in guinea pig platelet rich plasma assessed as inhibition of arachidonic acid-induced aggregation by aggregometry
- Assay organism: Cavia porcellus
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1c(NC(C)C)c2cccnc2n2c(C(C)C)nnc12
- Properties:
- ChEMBL ID: CHEMBL3330685
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.21
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL25
- Preferred name: ASPIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 180.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteoblast differentiation in mouse calvarial osteoblasts assessed as increase in ALP activity at 1 pM incubated for 48 hrs by spectrophotometric analysis
- Assay organism: Mus musculus
- Assay cell type: Calvarial osteoblast
- Target name: Calvarial osteoblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)OC(C)(C)C/C2=C1/CC(C)(C)Oc2cc(OCCCC(=O)NCCCCCCNC(=O)OC(C)(C)C)ccc21
- Properties:
- ChEMBL ID: CHEMBL4863210
- Molecule type: Unknown
- Molecular weight: 650.86
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.35
- LogP: 8.09
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.21

## 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: COc1ccc2c(c1)OC(C)(C)C/C2=C1/CC(C)(C)Oc2cc(OCCCC(=O)N3CCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4873486
- Molecule type: Unknown
- Molecular weight: 505.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 6.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/WSN/33(H1N1) infected in human A549 cells
- Assay organism: Influenza A virus
- Assay cell type: A549
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](c2ccnc(C(N)=O)c2F)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)CC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3818231
- Molecule type: Small molecule
- Molecular weight: 579.56
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 170.3
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## 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 EC50; relation =; value 74100; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: NC(=O)c1nccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1F
- Properties:
- ChEMBL ID: CHEMBL3818891
- Molecule type: Small molecule
- Molecular weight: 272.23
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.9
- LogP: -1.53
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium- and chloride-dependent GABA transporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL75035
- Molecule type: Small molecule
- Molecular weight: 505.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 4.82
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11900; units nM; pChEMBL 4.92
- type IC50; relation =; value 11900; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=C(O)C1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL277498
- Preferred name: NIPECOTIC ACID
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H727 cells assessed as cell viability after 48 hrs by Hoechst 33342 staining based assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H727
- Target name: NCI-H727
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL32207
- Molecule type: Small molecule
- Molecular weight: 332.78
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4065161
- Molecule type: Small molecule
- Molecular weight: 316.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.26