jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells assessed as activation of TLR2-triggered SEAP signaling up to 10 uM incubated for 16 hrs by SEAP-based plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR2
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5402655
- Molecular weight: 806.02
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.92
- LogP: 6.27
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## 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: CCCC[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5418054
- Molecular weight: 806.02
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.92
- LogP: 6.27
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-15 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC(OCCC(C)C)c1ccc2c(c1OC)/C(=N\O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL5558259
- Molecular weight: 430.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.64
- LogP: 6.48
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36400; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)C(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(c1OC)/C(=N\O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL5532355
- Molecular weight: 556.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.4
- LogP: 5.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at nAChR in rat striatal synaptosomes assessed as [3H]dopamine release
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CC/C=C/c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4779424
- Molecule type: Unknown
- Molecular weight: 176.26
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CAPAN-1 cells harboring KRAS mutant assessed as reduction in cell proliferation incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: CAPAN-1
- Target name: CAPAN-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5439010
- Molecular weight: 999.54
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 149.24
- LogP: 7.78
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## 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 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCOCCOCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5431289
- Molecular weight: 1031.54
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 167.7
- LogP: 6.25
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TDO2 Enzymatic Assay: The TDO2 enzymatic assay was performed by UV absorption using a recombinant TDO2 and L-Tryptophan substrate. The UV absorption signal at 321 nm is correlated with the amount of N-formylkynurenine reaction product of TDO2. The compounds were diluted in 10% DMSO and 5 μL of the dilution was added to a 100 μL reaction so that the final concentration of DMSO is 0.5% in all of reactions. All of the reactions were conducted at room temperature. The 100 μL reaction mixture in TDO2 Assay Buffer contains 50 nM TDO2, the indicated amount of the inhibitor, 200 μM tryptophan, and the coupled reaction components. The reaction mixture incubated for 75 min prior to reading the UV absorption signal. For the negative control (blank), 5 μl of the assay buffer was added instead of the TDO2.Absorption signals were measured using a Tecan Infinite M1000 plate reader. Binding experiments were performed in duplicate at each concentration. The percent activity in the presence of each compound was calculated according to the following equation: % activity=[(A−Ab)/(At−Ab)]×100, where A=the absorption signal in the presence of the compound, Ab=the absorption signal of blank, At=the absorption signal in the absence of the compound. The percent inhibition was calculated according to the following equation: % inhibition=100−% activity. The IC50 was calculated using non-linear regression in Graph Pad Prism 4.
- Assay organism: Homo sapiens
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1C2CC3CC1CC([C@@H](O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL5814517
- Molecular weight: 368.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52; comment 685740

## Query Molecule B
- Canonical SMILES: O=S(=O)(Cc1ccccc1)NC1C2CC3CC1CC([C@H](O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL5935516
- Molecular weight: 521.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]PYY from human NPY2
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ncccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL437487
- Molecule type: Small molecule
- Molecular weight: 1783.1
- Heavy atoms: 126
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 24
- TPSA: 766.43
- LogP: -4.97
- Rotatable bonds: 56
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96; comment Antagonist

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL227456
- Molecule type: Small molecule
- Molecular weight: 1737.01
- Heavy atoms: 124
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 23
- TPSA: 779.56
- LogP: -5.89
- Rotatable bonds: 54
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative against human CCRF-CEM cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NC(=O)c1ccc(CNc2c3ccccc3nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4576520
- Molecule type: Unknown
- Molecular weight: 433.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1280; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COc1ccc2c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL4514128
- Molecule type: Unknown
- Molecular weight: 433.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of alpha-syn inclusion formation in human M17D cells expressing doxycyclin-inducible alpha-syn-S3K::YFP inclusion-prone fusion protein assessed as reduction in inclusions treated with compound starting from 24 hrs post plating followed by doxycyclin addition at 48 hrs and measured 96 hrs post plating by Incucyte-based analysis
- Assay organism: Homo sapiens
- Assay cell type: M17D
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5566971
- Molecular weight: 296.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.06
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5562704
- Molecular weight: 296.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.06
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 assessed as inhibition of bacterial growth incubated for overnight by disk diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5277635
- Molecular weight: 482.5
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.44
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## 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: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5289778
- Molecular weight: 498.5
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 194.67
- LogP: 0.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human AKT3 expressed in Sf9 cells assessed as reduction in substrate phosphorylation using biotin-ahx-ARKRERAYSFGHHA-amide substrate and [gamma-33P]ATP incubated for 40 mins by top count microplate scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: RAC-gamma serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)oc1Cl
- Properties:
- ChEMBL ID: CHEMBL3953878
- Molecule type: Small molecule
- Molecular weight: 411.26
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.08
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
- Properties:
- ChEMBL ID: CHEMBL2219422
- Preferred name: AFURESERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 427.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.94
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCC1482 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: HCC1482
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lipid accumulation in C57BLKS rat Primary hepatocytes assessed as reduction in insulin and glucose-induced TC level at 10 uM incubated for 24 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C)(C)Oc1ccc(Br)c(/C=C(\Cl)[N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4454098
- Molecule type: Unknown
- Molecular weight: 392.63
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## 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: CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4469658
- Molecule type: Unknown
- Molecular weight: 297.28
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Effect: First, test compounds were serially diluted with DMSO. Next, human M1 protein and human M2 protein were added to an aqueous albumin solution derived from 0.02% fetal bovine serum, a DMSO solution of the compound of the present invention or the control DMSO solution (final concentration of DMSO was 1%) was added, and the mixture was allowed to stand for 20 minutes. Thereafter, the reaction buffer [50 mM HEPES buffer (pH 7.2) at the final concentration, 4 mM magnesium acetate at the final concentration, 100 mM potassium chloride at the final concentration, 6 mM dithiothreitol at the final concentration, 2 mM adenosine triphosphate at the final concentration, 0.24 mM nicotinamide adenine dinucleotide phosphate at final concentration] and 10 μM CDP at the final concentration were added and incubated at 37° C. for 30 minutes to perform RNR reaction. Immediately after the reaction, the reaction was stopped by heating at 100° C. for 15 minutes, followed by centrifugation at 10,000 rpm for 10 minutes. After the centrifugation, a portion (5 μL) of the resulting supernatant was analyzed with a high performance liquid chromatography (Shimadzu Corporation, Prominence) using Shim-pack XR-ODS (manufactured by Shimadzu GLC Co., 3×100 mm). Elution was carried out at a measurement wavelength of 265 nm at a flow rate of 0.5 mL/min by a 9-minute concentration gradient from the 12:13 mixture of mobile phase A (10 mM potassium dihydrogen phosphate (pH 6.7), 10 mM tetrabutylammonium, 0.25% methanol) and mobile phase B (50 mM potassium dihydrogen phosphate (pH 6.7), 5.6 mM tetrabutylammonium, 30% methanol) to the same 2:3 mixture to measure the substrate CDP (RT 5.9 min) and the reaction product dCDP (RT 6.2 min).
- Target name: Muscarinic acetylcholine receptors; M1 & M2
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(S(=O)(=O)N[C@H](c2n[nH]c(=O)o2)[C@H](C)c2c(F)ccc(C)c2C)ccc(Cl)c1C(C)O
- Properties:
- ChEMBL ID: CHEMBL5935086
- Molecular weight: 513.98
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.52
- LogP: 3.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82; comment 992928

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)c3c2OCCN3C)c2n[nH]c(=O)o2)c1C
- Properties:
- ChEMBL ID: CHEMBL5857144
- Molecular weight: 510.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.53
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.22