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 recombinant human lung beta-tryptase using N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC as substrate incubated for 3 hrs followed by substrate addition measured every 30 secs for 15 mins in presence of 10 pM of tryptase
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCC(=O)C2(O)CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4203800
- Molecule type: Small molecule
- Molecular weight: 220.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)C(=O)C(C)(C)O)c1
- Properties:
- ChEMBL ID: CHEMBL4203686
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)c1cc2c(o1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL294323
- Molecule type: Small molecule
- Molecular weight: 242.23
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 2.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.71

## 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 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL441441
- Preferred name: ALPHA-LAPACHONE
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.91
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 assessed as decrease in LPS-induced TNF-alpha production at 10 uM pretreated with 1 ug/ml LPS for 22 hrs followed by addition of compound for 24 hrs by ELISA
- 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: COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(CNCCc4ccc([N+](=O)[O-])cc4)c3O)O2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3765116
- Molecule type: Small molecule
- Molecular weight: 480.47
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.39
- LogP: 3.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NLRP3 inflammasome activation in LPS-treated mouse BMDM cells assessed as inhibition of ATP-stimulated IL-1beta release incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5422387
- Molecular weight: 491.61
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.52
- LogP: 3.48
- Rotatable bonds: 7
- Ring count: 5
- 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 = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.58; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1c2c(cc3c1CCC3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5421905
- Molecular weight: 457.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.41
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met enzyme
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNS(=O)(=O)c1cccc(C(=O)/N=c2\[nH]c3cc(CN4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2172322
- Molecule type: Small molecule
- Molecular weight: 565.74
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.79
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5920; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3ccc(CN4CCCCC4)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL2172324
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.69
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition DPP4 in human LN229 cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: LN229
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2159745
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 2.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## 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: O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2159747
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase BAZ1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3769590
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
- Properties:
- ChEMBL ID: CHEMBL5418986
- Molecular weight: 923
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 221.61
- LogP: 3.18
- Rotatable bonds: 10
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in PTZ-induced Swiss albino kindling mouse model assessed as change in depressive like behaviour at 40 mg/kg, ip administered as repeated dose for 30 mins followed by every PTZ injection administered every 48 hrs for a total of 21 injection
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)NCc1ccccc1)N1C(=O)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL5206486
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.84
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## 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: CCCC(CCC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL109
- Preferred name: VALPROIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 144.21
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lymphoid enhancer-binding factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3222139
- Molecule type: Small molecule
- Molecular weight: 696.76
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 147.8
- LogP: 7.2
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc(NC(=O)OC(C)(C)C)cs5)ccc4[nH]3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3222138
- Molecule type: Small molecule
- Molecular weight: 573.63
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 154.41
- LogP: 6.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of iNOS mRNA expression in LPS-stimulated mouse BV2 cells at 20 uM after 4 hrs by RT-PCR
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL404466
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.56

## 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=C1C(=O)O[C@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL257513
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human AURB at 10 uM relative to control
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## 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: 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

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human monocytes at 100 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: Monocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N2CCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1076522
- Molecule type: Small molecule
- Molecular weight: 329.18
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 1.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.87

## 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: O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL359788
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## 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 SW480 cells assessed as reduction in cell viability incubated for 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12
- Properties:
- ChEMBL ID: CHEMBL5435685
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## 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 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5394669
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCCCCCN(C1=NC(=O)/C(=C/c2ccc(CC)o2)S1)S(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL241044
- Molecule type: Small molecule
- Molecular weight: 460.62
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.95
- LogP: 5.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CCc1ccc(/C=C2\SC(NS(=O)(=O)c3ccc(C)cc3)=NC2=O)o1
- Properties:
- ChEMBL ID: CHEMBL240837
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.74
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
- Assay organism: Ovis aries
- Target name: Dynamin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)NCCCNC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL197478
- Molecule type: Small molecule
- Molecular weight: 398.42
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 139.12
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)NCCNC(=O)/C=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL198919
- Molecule type: Small molecule
- Molecular weight: 384.39
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 139.12
- LogP: 1.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
- Assay organism: Populus sieboldii x Populus grandidentata
- Target name: Trans-cinnamate 4-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Populus kitakamiensis

## Reference Molecule A
- Canonical SMILES: Nn1c(S)nnc1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL571510
- Molecule type: Small molecule
- Molecular weight: 193.24
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.62
- LogP: 0.34
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Nn1c(S)nnc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2016643
- Molecule type: Small molecule
- Molecular weight: 192.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.73
- LogP: 0.95
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.5