jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells by WST-8 colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnccc1CCC(C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4
- Properties:
- ChEMBL ID: CHEMBL394013
- Preferred name: CORTISTATIN H
- Molecule type: Small molecule
- Molecular weight: 460.71
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.36
- LogP: 6.66
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CN(C)[C@@H]1C=CC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
- Properties:
- ChEMBL ID: CHEMBL391053
- Preferred name: CORTISTATIN J
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.36
- LogP: 6.18
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4531167
- Molecule type: Unknown
- Molecular weight: 404.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4545701
- Molecule type: Unknown
- Molecular weight: 600.8
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 9.11
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against L1210 cells; Inactive
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](C)[C@H](c2coc(=O)[nH]c2=O)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3142926
- Molecule type: Small molecule
- Molecular weight: 285.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.83
- LogP: -0.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.71

## 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: C[C@@]12Oc3nc(=O)occ3[C@@H]1O[C@H](CO)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL3142940
- Molecule type: Small molecule
- Molecular weight: 241.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.02
- LogP: -1.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@@H]1C[C@@]21OC(=O)CC[C@@]1(C)[C@H](C(=C)C)CC3
- Properties:
- ChEMBL ID: CHEMBL1269942
- Preferred name: CROTOGOUDIN
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as LDH release at antiproliferative IC50 after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL405903
- Molecule type: Small molecule
- Molecular weight: 617.82
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.71
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.35

## 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@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl
- Properties:
- ChEMBL ID: CHEMBL2071416
- Molecule type: Small molecule
- Molecular weight: 612.25
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HepG2 cells incubated with drug dissolved in olive oil after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5=C(C[C@]4(C)[C@H]3CC[C@]12C)C(c1ccccc1)OC(N)=C5C#N
- Properties:
- ChEMBL ID: CHEMBL1087308
- Molecule type: Small molecule
- Molecular weight: 486.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.34
- LogP: 6.33
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(C#N)c(N)n(-c6ccccc6)c(=S)c5C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1077135
- Molecule type: Small molecule
- Molecular weight: 515.72
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.04
- LogP: 6.55
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Epigenetic Modulators. (Class of assay: confirmatory)
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=Nc1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1479316
- Molecule type: Small molecule
- Molecular weight: 174.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.55
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 2780; units nM; pChEMBL 5.56; comment Active

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNC(=O)c1c[nH]c2cc(OC)ccc2c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4203690
- Molecule type: Small molecule
- Molecular weight: 367.88
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.43
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38900; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1cn(CC)c2cc(Cl)ccc2c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4210354
- Molecule type: Small molecule
- Molecular weight: 386.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 3.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TRPC5 expressed in HEK293 Tet cells assessed as increase in intracellular calcium level at 10 nM measured at 5 secs interval for 300 secs by Fura-2AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Short transient receptor potential channel 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](c3ccccc3)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4643585
- Molecule type: Unknown
- Molecular weight: 474.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C3CCCCC3)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4632650
- Molecule type: Unknown
- Molecular weight: 480.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of clonogenicity in human DLD-1 cells assessed as reduction in colony formation at 50 uM incubated for 72 hrs followed by culturing in fresh compound-free medium for 7 days by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4876581
- Molecule type: Unknown
- Molecular weight: 540.02
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.53
- LogP: 6.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## 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: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855678
- Molecule type: Unknown
- Molecular weight: 558.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.67
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/N=N/Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL137189
- Molecule type: Small molecule
- Molecular weight: 292.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.56
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL133024
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.56
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 trypamastigotes infected in Balb/c mouse assessed as reduction in splenomegaly at 100 mg/kg, po once daily for 5 consecutive days starting from day 10 post infection measured on day 127 post infection relative to control
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4129006
- Molecule type: Small molecule
- Molecular weight: 342.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## 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(C(=O)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4128846
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K in human A2058 cells assessed as reduction in phosphorylation of PKB/Akt at ser473 residue after 1 hr by in-cell Western method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4068426
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 0.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 367; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cnc1N
- Properties:
- ChEMBL ID: CHEMBL4098203
- Molecule type: Small molecule
- Molecular weight: 357.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 0.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse B16F10 cells assessed as decrease in cell viability at >50 uM after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1oc2cc(O)cc(O)c2cc1-c1cc(Br)cs1
- Properties:
- ChEMBL ID: CHEMBL4067496
- Molecule type: Small molecule
- Molecular weight: 339.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 3.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: O=c1oc2cc(O)cc(O)c2cc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4104177
- Molecule type: Small molecule
- Molecular weight: 260.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 2.93
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ka
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to beta mannose in CD2Cl2 by NMR analysis
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: c1csc(CNCc2cc(CNCc3cccs3)cc(-c3cc(CNCc4cccs4)cc(CNCc4cccs4)c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4592586
- Molecule type: Unknown
- Molecular weight: 655
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 48.12
- LogP: 8.76
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.08

## 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 Ka; comment Not Active

## Query Molecule B
- Canonical SMILES: C(=N\Cc1cc(C/N=C/c2cccs2)cc(-c2cc(C/N=C/c3cccs3)cc(C/N=C/c3cccs3)c2)c1)/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4550016
- Molecule type: Unknown
- Molecular weight: 646.93
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 49.44
- LogP: 10.08
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0