jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cytochrome P450 4F3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=[14CH]/c1ccc(-c2cccc(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3542336
- Molecule type: Small molecule
- Molecular weight: 494.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected
- type Drug metabolism; text metabolite_detected
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL498785
- Molecule type: Small molecule
- Molecular weight: 420.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.21
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in mouse assessed as effect on liver morphology at 125 mg/kg, po administered via gavage measured after 24 hrs and followed up to 7 days by histopathological analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(/C=N/NC(N)=S)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4159578
- Molecule type: Small molecule
- Molecular weight: 263.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.87
- LogP: 0.87
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## 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: C/C(=N/NC(N)=S)c1ccc(OCc2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4166113
- Molecule type: Small molecule
- Molecular weight: 487.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.42
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
- Properties:
- ChEMBL ID: CHEMBL1275709
- Molecule type: Small molecule
- Molecular weight: 253.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
- Properties:
- ChEMBL ID: CHEMBL1275791
- Molecule type: Small molecule
- Molecular weight: 246.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BV-2 cells assessed as cell viability at 40 uM measured after 24 hrs by MTT assay
- 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: COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(CO)o2)n1
- Properties:
- ChEMBL ID: CHEMBL5597796
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.35
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## 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: COC(=O)c1cccc2nc3c([C@H](OC(=O)c4ccc(Br)cc4)[C@@H](C)C(=O)OC)cccc3nc12
- Properties:
- ChEMBL ID: CHEMBL5596556
- Molecular weight: 537.37
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 104.68
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL2391085
- Molecule type: Small molecule
- Molecular weight: 278.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## 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: CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(OC)cc4)c3c(=O)n12
- Properties:
- ChEMBL ID: CHEMBL4084349
- Molecule type: Small molecule
- Molecular weight: 631.07
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 160.77
- LogP: 4.25
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of B-myb-mediated mitotic deffects in zebrafish bmyb mutant crb embryos at 50 mM
- Assay organism: Danio rerio
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
- Properties:
- ChEMBL ID: CHEMBL29711
- Preferred name: APHIDICOLIN
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## 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: NC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL467
- Preferred name: HYDROXYUREA
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 76.05
- Heavy atoms: 5
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 75.35
- LogP: -0.96
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
- Assay organism: Homo sapiens
- Target name: Protein mono-ADP-ribosyltransferase PARP10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)sc1nncn12
- Properties:
- ChEMBL ID: CHEMBL5406267
- Molecular weight: 191.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.42
- LogP: 1.65
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)sc1nnc(N)n12
- Properties:
- ChEMBL ID: CHEMBL5431108
- Molecular weight: 204.26
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.21
- LogP: 1.83
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human BJ cells expressing hTERT and SV40 early region at 0.5 uM after 24 hrs by immunofluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL548369
- Molecule type: Small molecule
- Molecular weight: 421.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.59
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- 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: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
- Properties:
- ChEMBL ID: CHEMBL11252
- Preferred name: STALLIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 481.52
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 181.06
- LogP: 0.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Calu-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Sc1ncccn1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5169323
- Molecular weight: 255.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
- Properties:
- ChEMBL ID: CHEMBL5281602
- Molecular weight: 694.73
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 205.21
- LogP: 7.48
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Varicella zoster virus 07/1 infected in HEL cells assessed as reduction in viral plaque formation after 5 days relative to control
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1sc1ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c12
- Properties:
- ChEMBL ID: CHEMBL2022039
- Molecule type: Small molecule
- Molecular weight: 307.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.31
- LogP: 0.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Nc1nc2c(sc3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c32)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2022038
- Molecule type: Small molecule
- Molecular weight: 323.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.28
- LogP: -0.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H146 cells assessed as cell viability after 48 hrs in presence of 10% human serum
- Assay organism: Homo sapiens
- Assay cell type: NCI-H146
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 87; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL508864
- Molecule type: Small molecule
- Molecular weight: 768.45
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 84.99
- LogP: 7.97
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against hepatitis A virus TICM005 infected in human Huh-7.5.1 cells assessed as reduction in cytoplasmic viral RNA level at 5 to 20 uM incubated for 72 hrs dosed after infection for 6 hrs by RT-qPCR method
- Assay organism: Hepatovirus A
- Assay cell type: Huh-7.5.1
- Target name: Hepatovirus A
- Target type: ORGANISM
- Target organism: Hepatovirus A

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Cl)s2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5186777
- Molecular weight: 547.03
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 96.84
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11700; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Cl)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5173347
- Molecular weight: 541
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF10A cells assessed as growth inhibition at 1 uM after 5 days by MTT assay relative to vehicle-treated control
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)c1nc2c(O)cc3c4ccccc4oc3c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3759305
- Molecule type: Small molecule
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.36
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## 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: CCCN(CCC)c1nc2c(OC)cc3c4ccccc4oc3c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3759923
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.36
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Compound tested in vitro for anti-picornavirus activity against Poliovirus type-2; NA=Not Active
- Assay organism: Poliovirus 2
- Target name: Poliovirus 2
- Target type: ORGANISM
- Target organism: Poliovirus 2

## Reference Molecule A
- Canonical SMILES: CCc1noc(CC)c1CCCCCCOc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL165947
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.49
- LogP: 4.69
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## 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 MIC; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1noc(CC)c1CCCCCCOc1c(OC)cccc1OC
- Properties:
- ChEMBL ID: CHEMBL162715
- Molecule type: Small molecule
- Molecular weight: 361.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.72
- LogP: 5
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro for inhibition of Dipeptidylpeptidase IV.
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL304007
- Molecule type: Small molecule
- Molecular weight: 278.12
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.02
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL63698
- Molecule type: Small molecule
- Molecular weight: 228.1
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.79
- LogP: -0.64
- Rotatable bonds: 4
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(CNCc2ccc3ccccc3n2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4079007
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.25
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(CNCc3ccc(/C=C/C(=O)NO)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4089320
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.57