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: Antiproliferative activity human Ba/F3 EML4-ALK-G1202R cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Ba/F3 EML4-ALK-G1202R
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 895; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N(C)C)c(C)[nH]c3c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5172782
- Molecular weight: 477.96
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2013119
- Preferred name: RIGOSERTIB SODIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 123.22
- LogP: -1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=c1oc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5178200
- Molecular weight: 363.32
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 107.49
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human RPMI8226 cells assessed as increase in cleaved caspase-3 levels at 25 uM incubated for 20 hrs
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1413199
- Preferred name: DIPHENADIONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 340.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.67

## 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: Clc1cc(Cl)c(C[N+]23CN4CN(CN(C4)C2)C3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4474391
- Molecule type: Unknown
- Molecular weight: 334.66
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.54
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] astemizole from human recombinant ERG channel expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N(C)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1214177
- Molecule type: Small molecule
- Molecular weight: 499.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 31.72
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41
- Preferred name: FLUOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length N-terminal FLAG-tagged PRMT5 (unknown origin) (1 to 637 residues) expressed in baculovirus infected Sf9 insect cells using histone H4 as peptide after 5 hrs in presence of [H3]AdoMet by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1214186
- Preferred name: SINEFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.39
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 208.65
- LogP: -2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8600; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C\[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4550297
- Molecule type: Unknown
- Molecular weight: 379.38
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 208.65
- LogP: -1.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase SETD7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CCN1C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4642263
- Molecule type: Unknown
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## 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 IC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4633037
- Molecule type: Unknown
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 1.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gamma-secretase-mediated amyloid beta42 production by GS H4-8 SW1-42 assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](C(N)=O)N(CCSC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2164149
- Molecule type: Small molecule
- Molecular weight: 421.03
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](C(N)=O)N(CCCCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2164152
- Molecule type: Small molecule
- Molecular weight: 455.02
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 98.29
- LogP: 3.69
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4444219
- Molecule type: Unknown
- Molecular weight: 504.55
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 106.25
- LogP: 4.49
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.26; units nM; pChEMBL 9.59

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]KA from KA receptor in Sprague-Dawley rat brain synaptic membrane
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@H](CCC(=O)N1C[C@@H]2ON=C(C(=O)O)[C@@H]2C1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3740477
- Molecule type: Small molecule
- Molecular weight: 285.26
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.52
- LogP: -1.52
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56000; units nM; pChEMBL 4.25
- type IC50; relation =; value 56234.13; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: N[C@@H](CCC(=O)N1C[C@@H]2C(O)=NO[C@@H]2C1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3741954
- Molecule type: Small molecule
- Molecular weight: 257.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.45
- LogP: -1.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Concentration required for 30% Inhibition of human breast cancer cell line MCF-7; NA means no inhibition at -20 concentration
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCn5cnc6c(N)ncnc65)cc4CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL2067996
- Molecule type: Small molecule
- Molecular weight: 445.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.92
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCn5cnc6c(N)ncnc65)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL1628164
- Molecule type: Small molecule
- Molecular weight: 490.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 139.06
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus A/WSN/33 infected in MDCK cells assessed as reduction in virus-induced cytopathic effect at 100 uM after 40 hrs by Celltiter-Glo assay
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4456114
- Molecule type: Unknown
- Molecular weight: 1023.23
- Heavy atoms: 72
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 19
- TPSA: 328.49
- LogP: -0.32
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.13

## 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: CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4558370
- Molecule type: Unknown
- Molecular weight: 1443.6
- Heavy atoms: 102
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 29
- TPSA: 389.19
- LogP: 5.39
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Competitive Activity-Based Protein Profiling Assay: Proteomes (mouse brain membrane fraction or cell lysates for mouse assays; human prefrontal cortex or cell membrane fractions for human assays) (50 μL, 1 mg/mL total protein concentration) were preincubated with varying concentrations of inhibitors at 37° C. After 30 min, FPRh or HT-01 (1 μL, 50 μM in DMSO) was added and the mixture was incubated for another 30 min at 37° C. Reactions were quenched with SDS loading buffer (15 μL4×) and run on SDS-PAGE. Following gel imaging, serine hydrolase activity was determined by measuring fluorescent intensity of gel bands corresponding to MAGL using ImageJ 1.43u software.
- Assay organism: Homo sapiens
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5755896
- Molecular weight: 502.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1127449

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)ccc(F)c1F)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5963129
- Molecular weight: 508.36
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.31
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Rattus norvegicus (rat) at 300 mg/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](CO)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2259793
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 1.29
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## 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: CCC(COC(N)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2259787
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 2.28
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC-Ahx-PVPePYINQSVPKRK-NH2 from N-terminal His6-tagged human full length GRB2 (1 to 217 residues) expressed in Escherichia coli assessed as inhibition constant by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL291678
- Molecule type: Small molecule
- Molecular weight: 688.76
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL5074481
- Molecule type: Unknown
- Molecular weight: 652.79
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 167.69
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.85