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: Partial agonist activity at HA-epitope tagged human BLT2 expressed in CHOK1 cells assessed as induction of chemotactic motility incubated for 2 hrs by hematoxylin and eosin staining based optical microscopic method
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Leukotriene B4 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4649262
- Molecule type: Unknown
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## 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: CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4641885
- Molecule type: Unknown
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in C57BL/6J mouse assessed as death at 0.75 mg/kg,ip measured after 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL508185
- Molecule type: Small molecule
- Molecular weight: 558.71
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.2
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.26

## 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(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)Cn5ncn(-c6ccc(F)cc6)c5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5399930
- Molecular weight: 777.89
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 184.09
- LogP: 4.24
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human CCRF-CEM cells assessed as cell viability at 1 to 500 uM after 24 hrs by propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3220779
- Molecule type: Small molecule
- Molecular weight: 649.62
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.06
- LogP: 6.67
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.12

## 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: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3220770
- Molecule type: Small molecule
- Molecular weight: 609.68
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.06
- LogP: 6.27
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5625122
- Molecular weight: 362.8
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 117.34
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(C(=O)O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5423014
- Molecular weight: 363.78
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.55
- LogP: 4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human STA-ET-10 cells assessed as inhibition of cell proliferation at 1 uM incubated for 5 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: STA-ET-10
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
- Properties:
- ChEMBL ID: CHEMBL1652738
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.9
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
- Properties:
- ChEMBL ID: CHEMBL5288779
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration for DHFR in rat liver
- Assay tissue: Liver
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL278515
- Molecule type: Small molecule
- Molecular weight: 442.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 197.9
- LogP: 1.07
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
- Properties:
- ChEMBL ID: CHEMBL274278
- Molecule type: Small molecule
- Molecular weight: 324.17
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.99
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AH interval
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic property A-V nodal conduction time(post drug) is compared to lidocaine(2) using dose (3 and 6 mg/kg); No effect
- Assay organism: Canis lupus familiaris
- Assay tissue: Heart
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(C)N1CC2CC(CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C2)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL313786
- Molecule type: Small molecule
- Molecular weight: 401.96
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 2.28
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## 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 AH interval; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)N1CC2CC(CN(C(=O)c3ccc(NS(C)(=O)=O)cc3)C2)C1
- Properties:
- ChEMBL ID: CHEMBL611809
- Molecule type: Small molecule
- Molecular weight: 365.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p-gp in human KB/VCR cells assessed as potentiation of 100 nM docetaxel-induced cytotoxicity after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB/VCR
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2398178
- Molecule type: Small molecule
- Molecular weight: 539.85
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 6.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1310; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2398097
- Molecule type: Small molecule
- Molecular weight: 525.82
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 6.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells after 72 hrs by MTT assay
- 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: N#Cc1ccc2nc(NC(=O)c3cc4ccccc4o3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL2315756
- Molecule type: Small molecule
- Molecular weight: 302.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.71
- LogP: 3.43
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Cl.O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL2315748
- Molecule type: Small molecule
- Molecular weight: 341.8
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.63
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferation measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5086402
- Molecule type: Unknown
- Molecular weight: 566.48
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 155.38
- LogP: 3.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35510; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5081839
- Molecule type: Unknown
- Molecular weight: 516.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 155.38
- LogP: 2.09
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in beagle dog assessed as increase in liver weight at 100 mg/kg/day oral gavage observed for 14 days
- Assay organism: Canis lupus familiaris
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5286343
- Molecular weight: 431.94
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## 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: C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5278027
- Molecular weight: 405.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin L (unknown origin) using Z-Phe-Arg-AMC as substrate after 5 mins by fluorimetric method
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL327624
- Molecule type: Small molecule
- Molecular weight: 561.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.74
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4474444
- Molecule type: Unknown
- Molecular weight: 829.49
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 4.66
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C)/C(=N/O)CCC1
- Properties:
- ChEMBL ID: CHEMBL430082
- Molecule type: Small molecule
- Molecular weight: 139.2
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 2.34
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.41

## 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: CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL485967
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Salmonella gallinarum X142 at 500 ppm after 24 hrs
- Assay organism: Salmonella enterica subsp. enterica serovar Gallinarum
- Target name: Salmonella enterica subsp. enterica serovar Gallinarum
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Gallinarum

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1c(O)c2c(c3ccc(=O)oc13)OC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL453806
- Preferred name: CLAUSENIDIN
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 3.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## 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: COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL501358
- Preferred name: XANTHOXYLETIN
- Molecule type: Small molecule
- Molecular weight: 258.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in Sprague-Dawley rat assessed as effect on plasma total bilirubin level at 15 to 100 mg/kg, po administered via gavage
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCSC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1652590
- Preferred name: FOSALVUDINE TIDOXIL
- Molecule type: Small molecule
- Molecular weight: 722.94
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 129.08
- LogP: 8.78
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.06

## 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=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1460
- Preferred name: DIDANOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0