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: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL129613
- Molecule type: Small molecule
- Molecular weight: 408.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 4.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6920; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL339817
- Molecule type: Small molecule
- Molecular weight: 390.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of electrically evoked contractions of the mouse vas deferens(MVD).
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2372819
- Molecule type: Protein
- Molecular weight: 566.66
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 205.74
- LogP: -0.48
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 101; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2372821
- Molecule type: Protein
- Molecular weight: 1077.21
- Heavy atoms: 78
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 411.48
- LogP: -2.51
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for inhibition of human homologous Disulphide oxidoreductase (hGR) in the presence of GSSG as substrate
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL160637
- Molecule type: Small molecule
- Molecular weight: 456.63
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 5.06
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CC1=C(CCCCC(=O)NCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL358636
- Molecule type: Small molecule
- Molecular weight: 671.79
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 178.97
- LogP: 4.91
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at Escherichia coli pBR322 DNA assessed as unwinding of supercoiled DNA at 10 uM incubated for 10 mins in presence of human topoisomerase 1 by agarose gel based electrophoresis
- Assay organism: Escherichia coli
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4744840
- Molecule type: Unknown
- Molecular weight: 420.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## 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: N[C@@H](CCCCNC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4788620
- Molecule type: Unknown
- Molecular weight: 420.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP12
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL253275
- Molecule type: Small molecule
- Molecular weight: 462.43
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.48
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL434567
- Molecule type: Small molecule
- Molecular weight: 413.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 2.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncc(C#N)c4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5883955
- Molecular weight: 372.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.73
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## 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 IC50; relation =; value 46; units nM; pChEMBL 7.34; comment 787907

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(-c4cncc(C(=O)O)c4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5901598
- Molecular weight: 391.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.24
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone at 5 uM measured for 10 mins by fluorescence assay
- Assay organism: Onchocerca volvulus
- Assay tissue: Larval stage
- Target name: Chitinase
- Target type: SINGLE PROTEIN
- Target organism: Onchocerca volvulus

## Reference Molecule A
- Canonical SMILES: Cc1nccc2c3ccccc3n(CC3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL3577748
- Molecule type: Small molecule
- Molecular weight: 236.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## 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: Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3577745
- Molecule type: Small molecule
- Molecular weight: 387.71
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 19.67
- LogP: 1.62
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mitochondria of human HeLa cells assessed as drug accumulation at 1 uM measured after 30 mins by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C
- Properties:
- ChEMBL ID: CHEMBL5084887
- Molecule type: Unknown
- Molecular weight: 414.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.5

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5093065
- Molecule type: Unknown
- Molecular weight: 416.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL6 production
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2181820
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## 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 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL2017269
- Molecule type: Small molecule
- Molecular weight: 415.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.25
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SMMC7721 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C[n+]2cn(CC(=O)N3CCC4(C)c5ccccc5N(Cc5ccccc5)C34)c3ccccc32)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3747725
- Molecule type: Small molecule
- Molecular weight: 607.6
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.36
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4980; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1n(CC(=O)N2CCC3(C)c4ccccc4N(Cc4ccccc4)C23)cc[n+]1CC(=O)c1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3746698
- Molecule type: Small molecule
- Molecular weight: 635.61
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.43
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenic activity in Salmonella typhimurium TA102 at 0.31 to 5 mg/plate preincubated for 20 mins before addition in presence of liver S9 mixture
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc(Cl)cc3)nc2=O)[C@@H]2OC(=O)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2041691
- Molecule type: Small molecule
- Molecular weight: 425.76
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.98
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## 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]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc(Cl)cc3)nc2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2041686
- Molecule type: Small molecule
- Molecular weight: 399.76
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.91
- LogP: 1.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum cysteine protease falcipain-2
- Assay organism: Plasmodium falciparum
- Target name: Falcipain 2
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3120835
- Molecule type: Small molecule
- Molecular weight: 452.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 3.15
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4420; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3120843
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.8
- LogP: 4.16
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Glutaminyl-peptide cyclotransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2ncc3cc(-c4nnc(N)s4)ccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5175865
- Molecular weight: 367.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.08
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## 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: COc1cccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5207620
- Molecular weight: 337.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.85
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Swiss mouse assessed as spontaneous locomotor activity at 2.5 to 10 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3423340
- Molecule type: Small molecule
- Molecular weight: 532.48
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.71
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

## 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: Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(-c4ccccc4)cn23)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3423333
- Molecule type: Small molecule
- Molecular weight: 541.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.94
- LogP: 3.05
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)c(=O)c2C1c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5285543
- Molecular weight: 534.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 144.27
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn(-c4ccc(C(C)=O)cc4)nn3)c(=O)c2C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5278150
- Molecular weight: 525.57
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 118.2
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.17