jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL408619
- Molecule type: Small molecule
- Molecular weight: 260.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.52
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 454; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3758702
- Molecule type: Small molecule
- Molecular weight: 345.21
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.75
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT 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: CC[C@H](C)[C@@H](CN1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1798007
- Molecule type: Small molecule
- Molecular weight: 570.69
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.46
- LogP: 3.88
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42700; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1798004
- Molecule type: Small molecule
- Molecular weight: 618.13
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 158.33
- LogP: 2.18
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus clinical isolate MRS97 at 5 ug/ml measured upto 150 mins
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575
- Preferred name: METHICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 380.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 0.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: O=C(CCC(F)(F)F)N(Cc1cc2ccccc2s1)c1cc(-c2noc(C(F)(F)F)n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5574186
- Molecular weight: 515.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.46
- LogP: 6.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: ATP-binding cassette sub-family C member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2074809
- Molecule type: Small molecule
- Molecular weight: 1020.46
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 334.32
- LogP: 2.31
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46.1; units nM; pChEMBL 7.34; comment inhibitor [Ki=0.05uM]

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H82 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H82
- Target name: NCI-H82
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 789.92; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of CCRF-CEM human leukemia cells.
- 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: C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2092925
- Molecule type: Small molecule
- Molecular weight: 439.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 194.66
- LogP: 2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL104829
- Preferred name: FURO[2,3D]PYRIMIDINE ANTIFOLATE
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Rhodotorula glutinis NCIM 3168 assessed as inhibition of fungal growth incubated for 48 to 72 hrs by broth microdilution susceptibility method
- Assay organism: Rhodotorula glutinis
- Target name: Rhodotorula glutinis
- Target type: ORGANISM
- Target organism: Rhodotorula glutinis

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4465884
- Molecule type: Unknown
- Molecular weight: 632.39
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.42
- LogP: 7.8
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4472474
- Molecule type: Unknown
- Molecular weight: 474.59
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.42
- LogP: 6.28
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in stable CHO-K1 cells by radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL279453
- Molecule type: Small molecule
- Molecular weight: 478.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.81
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66.07; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL43383
- Molecule type: Small molecule
- Molecular weight: 463.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anxiolytic activity of ICR mouse at 10 mg/kg, ip by EPM test relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)CC
- Properties:
- ChEMBL ID: CHEMBL388328
- Preferred name: SCAMMONIN 2
- Molecule type: Small molecule
- Molecular weight: 939.1
- Heavy atoms: 65
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 288.28
- LogP: 0.98
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## 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=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCCC(CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)C(C)CC)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL390760
- Preferred name: SCAMMONIN 1
- Molecule type: Small molecule
- Molecular weight: 1021.2
- Heavy atoms: 71
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 294.35
- LogP: 2.5
- Rotatable bonds: 12
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive activity in human Jurkat T cells assessed as inhibition of IL-2 transcription
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL1221966
- Preferred name: PATEAMINE A
- Molecule type: Small molecule
- Molecular weight: 555.79
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.75
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## 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: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3126408
- Molecule type: Small molecule
- Molecular weight: 526.74
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.73
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in rat at 30 mg/kg, po after 0.5 hrs by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCCOCCN[C@@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL3775656
- Molecule type: Small molecule
- Molecular weight: 267.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 1.67
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## 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)c1OCCOCCN[C@@H]1CCCC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3775590
- Molecule type: Small molecule
- Molecular weight: 307.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 2.59
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 expressing protease L10F/M46M,I/Q61Q mutant infected in human MT4 cells selected at 1 uM of GRL-396 by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL584
- Preferred name: NELFINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 567.8
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 101.9
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1163
- Preferred name: ATAZANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 704.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.22
- LogP: 4.21
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate after 30 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4068514
- Molecule type: Small molecule
- Molecular weight: 528.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 123.88
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4064666
- Molecule type: Small molecule
- Molecular weight: 471.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.62
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of proteasome activity in human HeLa cells assessed as induction of ubiquitinG76V-EGFP reporter level at 47 uM after 24 hrs by immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCNc1ncnc2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL494325
- Molecule type: Small molecule
- Molecular weight: 264.13
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.87

## 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: Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1240830
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 1.99
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Zygosaccharomyces bailii
- Target type: ORGANISM
- Target organism: Zygosaccharomyces bailii

## Reference Molecule A
- Canonical SMILES: CCCCCCCCO
- Properties:
- ChEMBL ID: CHEMBL26215
- Preferred name: OCTANOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 130.23
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.55

## 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: CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL277346
- Preferred name: OCTYL_GALLATE
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1