jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SIRT2 (unknown origin) assessed as reduction in enzyme-catalyzed desuccinylation reaction
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCSc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4286528
- Molecule type: Small molecule
- Molecular weight: 558.73
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.79
- LogP: 3.74
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.18

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL4290465
- Molecule type: Small molecule
- Molecular weight: 502.59
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 149.02
- LogP: 2.73
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pGI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human ACHN cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Sc1nn2c(COc3ccc(Cl)cc3)nnc2s1
- Properties:
- ChEMBL ID: CHEMBL555229
- Molecule type: Small molecule
- Molecular weight: 298.78
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.31
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.76

## 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 pGI50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nnc2sc(Cc3sc(N)nc3O)nn12
- Properties:
- ChEMBL ID: CHEMBL556214
- Molecule type: Small molecule
- Molecular weight: 268.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.22
- LogP: 0.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on gelatinase production in Escherichia coli 637/2007 after 24 hr by gelatin hydrolysis test
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236079
- Molecule type: Small molecule
- Molecular weight: 302.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## 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: CCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2236077
- Molecule type: Small molecule
- Molecular weight: 288.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR3 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1c2c(c(=O)[nH]c1=O)CSC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL492469
- Molecule type: Small molecule
- Molecular weight: 257.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.18
- LogP: -1.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## 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 33900; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL123132
- Molecule type: Small molecule
- Molecular weight: 217.16
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.18
- LogP: -1.91
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2042300
- Molecule type: Small molecule
- Molecular weight: 506.36
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 160.44
- LogP: 0.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2042302
- Molecule type: Small molecule
- Molecular weight: 674.8
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 209.77
- LogP: 3.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-lactamase L1
- Target type: SINGLE PROTEIN
- Target organism: Stenotrophomonas maltophilia

## Reference Molecule A
- Canonical SMILES: CC(C)OP(=O)(OC(C)C)C(S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1170023
- Preferred name: DIISOPROPYL MERCAPTO(PHENYL)METHYLPHOSPHONATE
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 4.66
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8
- type Ki; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1170424
- Molecule type: Small molecule
- Molecular weight: 204.19
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.79
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at alpha7 nAChR (unknown origin) assessed as change in membrane potential
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CNC(=N)N1CCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4084577
- Molecule type: Small molecule
- Molecular weight: 204.28
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.01
- LogP: 0.85
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## 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: N=C1NC[C@H](CO)N1CCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4071277
- Molecule type: Small molecule
- Molecular weight: 220.28
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: -0.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
- Assay organism: Bacillus thermoproteolyticus
- Target name: Thermolysin
- Target type: SINGLE PROTEIN
- Target organism: Bacillus thermoproteolyticus

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2c(=O)n1N
- Properties:
- ChEMBL ID: CHEMBL1163152
- Molecule type: Small molecule
- Molecular weight: 175.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 0.42
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 54900; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1164452
- Molecule type: Small molecule
- Molecular weight: 290.24
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Human immunodeficiency virus 1 recombinant reverse transcriptase at 500 uM
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn(C/C=C\CN)c(=O)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL2261785
- Molecule type: Small molecule
- Molecular weight: 231.68
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.88
- LogP: -0.22
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NC/C=C\Cn1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL2261783
- Molecule type: Small molecule
- Molecular weight: 180.21
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.93
- LogP: -0.66
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
- Target name: Lysine-specific demethylase 4C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCCCC(=O)N(O)CCC(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL1215450
- Molecule type: Small molecule
- Molecular weight: 282.77
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 1.22
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.38

## 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: CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL1215588
- Molecule type: Small molecule
- Molecular weight: 366.93
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 3.56
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Proline-rich AKT1 substrate 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5220819
- Molecular weight: 1100.45
- Heavy atoms: 80
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 236.37
- LogP: 9.87
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5219438
- Molecular weight: 1086.42
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 236.37
- LogP: 9.48
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihypertensive activity in C57BL/6 mouse assessed as reduction in mean blood pressure at 63.01 umol/kg, po after 1 to 3 hrs
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCCO[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL2177285
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.77
- LogP: 2.93
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## 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(Cl)cc1C(=O)NCCc1ccc(C(=O)OCCO[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2177283
- Molecule type: Small molecule
- Molecular weight: 422.82
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 117
- LogP: 2.69
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against LPS-induced inflammation in BALB/c mouse acute lung injury model assessed as reduction in total cell count bronchoalveolar lavage fluid at 50 mg/kg, ip administered 1 hr prior to LPS challenge measured after 12 hrs by Wright-Giemsa staining based hemocytometry
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSc1ccc(COCC#CC(O)c2ccc(C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1929096
- Molecule type: Small molecule
- Molecular weight: 340.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## 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: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced NF-kappaB production in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL221243
- Molecule type: Small molecule
- Molecular weight: 491.83
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 108.28
- LogP: 3.5
- Rotatable bonds: 28
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)NCCCN(CCCNCCCCNCCCN)CCCNC(=O)CCCCCCC
- Properties:
- ChEMBL ID: CHEMBL425463
- Molecule type: Small molecule
- Molecular weight: 568.94
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.52
- LogP: 4.72
- Rotatable bonds: 32
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against multidrug-resistant HIV1 isolate TM infected in PHA-stimulated PBMC assessed as inhibition of p24 gap protein
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL502946
- Molecule type: Small molecule
- Molecular weight: 601.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.5
- LogP: 2.23
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL116
- Preferred name: AMPRENAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.19
- LogP: 2.4
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.6