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: Cytotoxicity against human Hep2 cells at exponential phase of growth after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O
- Properties:
- ChEMBL ID: CHEMBL1079539
- Molecule type: Small molecule
- Molecular weight: 342.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 2.5
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39800; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2OC3=O
- Properties:
- ChEMBL ID: CHEMBL1079359
- Preferred name: ISOROSMAQUINONE
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.13
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA104 at 0.25 to 25 uM measured every 5 mins for 4 hrs by vitotox assay in presence of S9 liver extract
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br
- Properties:
- ChEMBL ID: CHEMBL1806504
- Molecule type: Small molecule
- Molecular weight: 487.06
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 131.31
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.33

## 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=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3237105
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.03
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in chick at 160 mg/kg, sc
- Assay organism: Gallus gallus
- Target name: Gallus gallus
- Target type: ORGANISM
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)/N=c1\cc(C23CC4CC(CC(C4)C2)C3)sc2ccc(Cl)cc12.Cl
- Properties:
- ChEMBL ID: CHEMBL3249011
- Molecule type: Small molecule
- Molecular weight: 507.62
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 7.86
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.36

## 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: CCN(CC)CCCC(C)/N=c1\cc(-c2ccc(Cl)cc2)sc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL3249002
- Molecule type: Small molecule
- Molecular weight: 449.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 7.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV-1 harboring Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect 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: COC(=O)c1ccc(-c2cc(Cl)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5573421
- Molecular weight: 534.88
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.21
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(Br)c3)c2=O)n[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5575200
- Molecular weight: 479.64
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.91
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neutrophil elastase
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3617973
- Molecule type: Small molecule
- Molecular weight: 474.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 105.27
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.07; units nM; pChEMBL 10.19

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2107493
- Molecule type: Small molecule
- Molecular weight: 456.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 141.7
- LogP: -2.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human MCF7 cells xenografted in nude mouse model assessed as reduction in ER level at 60 mg/kg, po administered daily via gavage for 30 days in presence of ribociclib by IHC analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(/C=C/C(=O)O)ccc1Oc1c(C(=O)c2ccccc2CC)cnc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5596127
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## 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: CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5596875
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability at <50 uM incubated for 24 hrs by CellTiter-Glo luminescent cell viability 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: CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL15193
- Preferred name: LAPACHOL
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## 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: COC1=C(C)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4551631
- Molecule type: Unknown
- Molecular weight: 202.21
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase-Inhibiting Activity Assay: JAK 1: Among materials for the measurement of this inhibiting activity, a substrate peptide and a kinase protein were acquired as follows. As such a substrate peptide, a substrate peptide for QSS Assist JAK1-MSA assay kit (Carna Biosciences, Inc.) was purchased. As such a kinase protein, a purified recombinant human JAK1 protein (Carna Biosciences, Inc.) was purchased.The method for measuring the inhibiting activity is as follows. First, the compounds of the present invention were each dissolved in dimethyl sulfoxide (DMSO), and a serial dilution was then prepared using DMSO. Subsequently, a serial dilution solution of the compound (the final concentration of DMSO upon a kinase reaction: 5%) or DMSO (final concentration: 5%) was mixed with a solution comprising the substrate peptide (final concentration: 1 μM), magnesium chloride (final concentration: 5 mM) and ATP (final concentration: 75 μM) in a buffer for kinase reaction (20 mM HEPES (pH 7.5), 2 mM dithiothreitol and 0.01% Triton X-100). Thereafter, a JAK1 protein was further added to the mixed solution, and the obtained mixture was then incubated at 25° C. for 120 minutes to carry out a kinase reaction. To the reaction solution, EDTA was added to a final concentration of 30 mM, so as to terminate the reaction. Finally, using LabChip EZ Reader II (Perkin Elmer Corp.), an unphosphorylated substrate peptide (S) and a phosphorylated peptide (P) were subjected to microchannel capillary electrophoresis, so that the two peptides were separated from each other and were then detected.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NC1CCC=C(c2ncnc3[nH]cc(-c4ccsc4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5829603
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82; comment 826241

## Query Molecule B
- Canonical SMILES: C=C(C)C(=O)NC1CCC=C(c2ncnc3[nH]cc(-c4ccccc4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL5946699
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCOc1ccc(/C(=C(/Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3422043
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.19
- LogP: 3.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 715; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3422052
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
- Assay organism: Canis lupus familiaris
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL9746
- Molecule type: Small molecule
- Molecular weight: 176.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 1.4
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(C(=O)NCC2CNCCN2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL162095
- Molecule type: Small molecule
- Molecular weight: 388.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 1.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PARP16 (unknown origin) assessed as apparent dissociation constant
- Assay organism: Homo sapiens
- Target name: Protein mono-ADP-ribosyltransferase PARP16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3137320
- Preferred name: TALAZOPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 380.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1173055
- Preferred name: RUCAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against AML12 cells incubated for 72 hrs measured by MTT assay
- Assay organism: Mus musculus
- Assay cell type: AML12
- Target name: AML12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2103863
- Preferred name: ABEXINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 397.43
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.04
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1820; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(oc2c1)CN([C@@H](CCSC)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
- Properties:
- ChEMBL ID: CHEMBL5420243
- Molecular weight: 469.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.04
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of Nrf2 in human HaCaT cells assessed as increase in nuclear Nrf2 accumulation at 25 uM after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Nuclear factor erythroid 2-related factor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@]2(CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4285120
- Molecule type: Small molecule
- Molecular weight: 1227.4
- Heavy atoms: 86
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 24
- TPSA: 379.95
- LogP: 1.48
- Rotatable bonds: 16
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.85
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4279246
- Molecule type: Small molecule
- Molecular weight: 1127.33
- Heavy atoms: 79
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 21
- TPSA: 347.58
- LogP: 1.37
- Rotatable bonds: 14
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## 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: Antagonist activity at human recombinant NPYY5 receptor expressed in mouse LMtk cells assessed as inhibition of NPY-induced calcium increase
- 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: Cc1nc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)no1
- Properties:
- ChEMBL ID: CHEMBL522589
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.9
- LogP: 4.64
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
- Properties:
- ChEMBL ID: CHEMBL490427
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.9
- LogP: 4.64
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.26