jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Bovine viral diarrhea virus infected in MDBK cells assessed as reduction in viral infectivity at 10 uM treated for 24 hrs followed by compound washout followed by serially diluted compound treatment measured after 24 hrs by fluorescence microscopic analysis
- Assay organism: Bovine viral diarrhea virus 1
- Assay cell type: MDBK
- Target name: Bovine viral diarrhea virus 1
- Target type: ORGANISM
- Target organism: Bovine viral diarrhea virus 1

## Reference Molecule A
- Canonical SMILES: Cl.OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
- Properties:
- ChEMBL ID: CHEMBL2409327
- Molecule type: Small molecule
- Molecular weight: 501.07
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.1
- LogP: 0.97
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.35

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
- Properties:
- ChEMBL ID: CHEMBL2409323
- Molecule type: Small molecule
- Molecular weight: 520.72
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.1
- LogP: 2.11
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of p21 protein expression in human HCT-116 cells at 20 uM incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL377324
- Preferred name: GINKGETIN
- Molecule type: Small molecule
- Molecular weight: 566.52
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1208903
- Preferred name: ISOGINKGETIN
- Molecule type: Small molecule
- Molecular weight: 566.52
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required to reduce the exponential growth of MT-4/KB cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL45578
- Molecule type: Small molecule
- Molecular weight: 343.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.37
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## 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 EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL50605
- Molecule type: Small molecule
- Molecular weight: 289.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
- Assay organism: Homo sapiens
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3423130
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3422944
- Molecule type: Small molecule
- Molecular weight: 467.95
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR after 80 mins by radiometric protein kinase assay
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL605957
- Molecule type: Small molecule
- Molecular weight: 457.28
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5797; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL201511
- Preferred name: MALEIMIDE
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: CNS toxicity in Albino mouse assessed as change in respiratory rate at 0.2 ml/10 g by hippocratic screen
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(oc2c1)C(=O)Nc1cccc(C)[n+]1C3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL602958
- Molecule type: Small molecule
- Molecular weight: 330.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.35
- LogP: -0.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## 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: COc1ccc2c3c(oc2c1)C(=O)Nc1cc(C)cc[n+]1C3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL591767
- Molecule type: Small molecule
- Molecular weight: 330.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.35
- LogP: -0.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HIF1-dependent GLUT1 mRNA expression in human HCT116 cells under hypoxic condition at 30 uM after 24 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL470266
- Preferred name: ISOSAKUTANETIN
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## 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(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL40919
- Preferred name: KAEMPFERIDE
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum IMT 10500 assessed as inhibition of [3H] incorporation after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O
- Properties:
- ChEMBL ID: CHEMBL1200699
- Preferred name: DOXYCYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 462.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 213.12
- LogP: -1.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW-620 cells assessed as cell viability measured after 72 hrs by MTS method
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccnc2-c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4867547
- Molecule type: Unknown
- Molecular weight: 385.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.43
- LogP: 3.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3625; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccnc2-c2ccc(C#N)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4877219
- Molecule type: Unknown
- Molecular weight: 383.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.08
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C1=Cc2c(nc3ccccc3c2NCCCCCCCCCCNc2c3c(nc4ccccc24)CCC=C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4095162
- Molecule type: Small molecule
- Molecular weight: 530.76
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 9.35
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: C1=Cc2c(nc3ccccc3c2NCCCCCCNc2c3c(nc4ccccc24)CCC=C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4063546
- Molecule type: Small molecule
- Molecular weight: 474.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 7.79
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 2008 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 2008
- Target name: 2008
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=[Se])c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3578022
- Molecule type: Small molecule
- Molecular weight: 421.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.29
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## 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 2090; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(=[Se])cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3578023
- Molecule type: Small molecule
- Molecular weight: 317.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of Kdo2 lipid-A-stimulated arachidonic acid release at 25 uM for 1 hr
- 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: CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL462361
- Molecule type: Small molecule
- Molecular weight: 425.65
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 6.27
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.13

## 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: CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL488922
- Molecule type: Small molecule
- Molecular weight: 397.6
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 5.49
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity in rat PC12 cells assessed as inhibition of Fe2+-induced ROS production after 1 hr by DCFH-DA staining-based fluorometric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2386496
- Molecule type: Small molecule
- Molecular weight: 604.37
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 249.67
- LogP: -0.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## 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 IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL14830
- Preferred name: ADENOSINE DIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 427.2
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 232.6
- LogP: -1.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse infected with Trypanosomal Trypanosoma cruzi MHOM/Pe/2011/Arequipa(DTU V) assessed as effect on uric acid level at 20 mg/kg, po administered for 5 days starting at 9 days post infection and measured after 2 days post treatment
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4746812
- Molecule type: Unknown
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## 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=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]flunitrazepam binding to GABA-A benzodiazepine receptor of rat cerebral cortex at 500 nM
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCNC(=O)c1cnc2c(cnn2CCCCC)c1O
- Properties:
- ChEMBL ID: CHEMBL315703
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCN(C)C(=O)c1cnc2c(cnn2CCC#CC)c1N
- Properties:
- ChEMBL ID: CHEMBL314677
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.04
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0