jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to full length His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli DE3 by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Catenin beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCOc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)CC1
- Properties:
- ChEMBL ID: CHEMBL5428813
- Molecular weight: 442.47
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 126.84
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as increase in apoptotic cells at 80 uM incubated for 24 hrs by Annexin V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=N[C@H](c3ccc(OC)cc3)[C@H](c3ccc(OC)cc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4440120
- Molecule type: Unknown
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.08
- LogP: 4.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## 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(C2=N[C@H](c3ccc(OC)cc3OC)[C@H](c3ccc(OC)cc3OC)N2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4581161
- Molecule type: Unknown
- Molecular weight: 478.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.77
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3Cl)o2)cs1
- Properties:
- ChEMBL ID: CHEMBL196825
- Molecule type: Small molecule
- Molecular weight: 473.34
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.43
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=C(O)C1CNC(NC(=O)C(F)(F)F)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL2349245
- Molecule type: Small molecule
- Molecular weight: 272.18
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.89
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672611
- Molecule type: Small molecule
- Molecular weight: 306.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.91
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnc(-c2c(F)cncc2F)c(-c2cccnc2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672629
- Molecule type: Small molecule
- Molecular weight: 353.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.66
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora-A by microplate scintillation counting
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(C)c3)ncnc2cc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL596087
- Molecule type: Small molecule
- Molecular weight: 554.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 75.64
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL595373
- Molecule type: Small molecule
- Molecular weight: 512.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 69.6
- LogP: 6.57
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP-8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[C@H](C(=O)NO)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL5187653
- Molecular weight: 389.5
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 1.82
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL85030
- Molecule type: Small molecule
- Molecular weight: 392.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
- Target name: Beta-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL574645
- Molecule type: Small molecule
- Molecular weight: 397.56
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 93.39
- LogP: 1.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1651630
- Molecule type: Small molecule
- Molecular weight: 333.47
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 93.39
- LogP: 0.51
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) Raji cells after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(C)C)c(OC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL2296797
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20560; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(OC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296810
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at mGluR4
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL595759
- Molecule type: Small molecule
- Molecular weight: 342.83
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## 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: Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL605836
- Molecule type: Small molecule
- Molecular weight: 409.84
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 37.19
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in human K562 cells by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc2c(ccn2C)c1)c1nc(C(F)(F)F)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL5405354
- Molecular weight: 374.34
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 5.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- 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: COc1ccc(N(C)c2nc(C(F)(F)F)nc3ccc(C)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5414171
- Molecular weight: 347.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: U-266
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ac50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen1, green channel. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## 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 Ac50; value 2; units uM; comment inactive

## Query Molecule B
- Canonical SMILES: CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1325297
- Molecule type: Small molecule
- Molecular weight: 503.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.83
- LogP: 3.45
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse implanted with mouse 4T1 cells assessed as blurred spleen morphology at 0.2 mmol/Kg, po administered once every day for 14 days
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Assay cell type: 4T1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCCC1C(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1986864
- Molecule type: Small molecule
- Molecular weight: 143.19
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -1.02
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.44

## 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: CCCCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5633798
- Molecular weight: 291.86
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.13
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Sprague-Dawley albino rat assessed as motor impairment at 30 mg/kg, po by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1571310
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.76

## 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(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1916377
- Molecule type: Small molecule
- Molecular weight: 383.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) preincubated with compound for 20 mins followed by substrate addition measured after 120 mins in presence of ATP by ADP-Glo kinase based luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc2c(c1)OCCc1sc(-c3ncnn3-c3ccc(F)cc3F)nc1-2
- Properties:
- ChEMBL ID: CHEMBL5192406
- Molecular weight: 425.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.92
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CC1COc2cc(C(N)=O)ccc2-c2nc(-c3ncnn3-c3ccc(F)cc3F)sc21
- Properties:
- ChEMBL ID: CHEMBL5197817
- Molecular weight: 439.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.92
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant for the inhibition of human Neuronal nitric oxide synthase
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1cccc(CC(N)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL49934
- Molecule type: Small molecule
- Molecular weight: 222.25
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 125.22
- LogP: -0.05
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: CC(=N)Nc1ccccc1CC(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL52280
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.2
- LogP: 1.05
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.89