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: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
- Assay organism: Homo sapiens
- Assay cell type: LMtk
- Target name: Neuropeptide Y receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccc(F)cc4)cn3)CC2)c2ccncc21
- Properties:
- ChEMBL ID: CHEMBL583007
- Molecule type: Small molecule
- Molecular weight: 418.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.07
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.65

## 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 IC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4CF)cn3)CC2)c2cnccc21
- Properties:
- ChEMBL ID: CHEMBL584815
- Molecule type: Small molecule
- Molecular weight: 432.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.07
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: change in intracellular pH(pHi)value in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Monocarboxylate transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1162496
- Preferred name: 3-HYDROXYBUTYRIC ACID, (+/-)-
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 104.1
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: CC(=O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1230762
- Preferred name: ACETOACETIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 102.09
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 0.05
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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: Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: S=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL4458648
- Molecule type: Unknown
- Molecular weight: 362.5
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 48.98
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.9; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: C(=N\Nc1c2c(nc3ccccc13)CCCC2)/c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4445026
- Molecule type: Unknown
- Molecular weight: 511.03
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.22
- LogP: 6.14
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Sub-acute toxicity in Kunming mouse assessed as clonic convulsion at 50 mg/kg, po administered once every second day for 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4759016
- Molecule type: Unknown
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## 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(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4756866
- Molecule type: Unknown
- Molecular weight: 622.36
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Akt in human LN229 cells at 0.04 to 10 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: LN229
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1233882
- Molecule type: Small molecule
- Molecular weight: 304.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## 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: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1081312
- Molecule type: Small molecule
- Molecular weight: 319.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.3
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3780524
- Molecule type: Small molecule
- Molecular weight: 373.84
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.66
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3781125
- Molecule type: Small molecule
- Molecular weight: 423.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase CBL-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5404107
- Molecular weight: 539.6
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.28
- LogP: 5.37
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C[C@H](NC1(C)CCC1)c1cc(Cl)c2c(c1)C(=O)N(c1cccc([C@]3(c4nncn4C)C[C@H](F)C3)c1)C2
- Properties:
- ChEMBL ID: CHEMBL5428784
- Molecular weight: 508.04
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL111456
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2[nH]c(CCc3ccccc3)nc2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL87858
- Molecule type: Small molecule
- Molecular weight: 343.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IPOne assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5075693
- Molecule type: Unknown
- Molecular weight: 534.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.22
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## 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 EC50; relation =; value 3; units nM; pChEMBL 8.52; comment Active

## Query Molecule B
- Canonical SMILES: COCCCS(=O)(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5092999
- Molecule type: Unknown
- Molecular weight: 568.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 5.94
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against african green monkey Vero cells at 6.25 to 50 ug/mL measured after prolonged incubation by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCC=C(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](COS(=O)(=O)[O-])[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL449614
- Preferred name: LIOUVILLOSIDE A
- Molecule type: Small molecule
- Molecular weight: 1435.44
- Heavy atoms: 94
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 32
- TPSA: 476.57
- LogP: -10.38
- Rotatable bonds: 21
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## 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: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](COS(=O)(=O)[O-])[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL508387
- Preferred name: LIOUVILLOSIDE B
- Molecule type: Small molecule
- Molecular weight: 1437.45
- Heavy atoms: 94
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 32
- TPSA: 476.57
- LogP: -10.3
- Rotatable bonds: 22
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells assessed as reduction in cell viability after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4206831
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.56
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 253; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3393498
- Molecule type: Small molecule
- Molecular weight: 468.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.1
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of XBP ATPase activity in human HeLa cell nuclear extracts
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: General transcription and DNA repair factor IIH helicase/translocase subunit XPB
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C)C(=O)C(C(C)(C)CC(=O)O[C@@H]2[C@@]3(C(C)C)O[C@H]3[C@@H]3O[C@]34[C@]23O[C@H]3C[C@H]2C3=C(CC[C@@]24C)C(=O)OC3)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4473066
- Molecule type: Unknown
- Molecular weight: 592.69
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 124.33
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL463763
- Preferred name: TRIPTOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.12
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Enterococcus faecalis ATCC 51299 by microdilution method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)OCCCn2c(=O)c3c(nc(N4CCN(CCO)CC4)n3C)n(C)c2=O)cc(O)c1OC
- Properties:
- ChEMBL ID: CHEMBL4160246
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 153.52
- LogP: -0.48
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccc(C)o1
- Properties:
- ChEMBL ID: CHEMBL4163606
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.22
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against PMA-differentiated human HL-60 cells assessed as reduction in cell viability at 12.5 to 50 uM incubated for 24 hrs by LDH assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2nc1N
- Properties:
- ChEMBL ID: CHEMBL5398246
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 3.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## 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: Nc1ccc2c(OCCOCCOc3cccc4nc(N)ccc34)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5419067
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
- Properties:
- ChEMBL ID: CHEMBL599
- Preferred name: MELOXICAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 351.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.6
- LogP: 1.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85800; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CN2C(=O)c3c(c(C)n(-c4ccccc4)c3C)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4556356
- Molecule type: Unknown
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.02
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.03