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: In vivo antitumor activity against mouse B16 carcinoma cells
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL483835
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## 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: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL164
- Preferred name: MYRICETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
- Assay cell type: CHO
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL416146
- Preferred name: ETORICOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 358.85
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2-c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL92759
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2163560
- Molecule type: Small molecule
- Molecular weight: 493.75
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 177.74
- LogP: -6.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.2

## 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 Ki; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2163561
- Molecule type: Small molecule
- Molecular weight: 477.84
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 150.08
- LogP: 1.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: HEK293T/17
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5594537
- Molecular weight: 588.49
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 3.47
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5573076
- Molecular weight: 556.49
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat serum BuChE by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL636
- Preferred name: RIVASTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human HCT116 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1Br)c1cccc2c1C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL467074
- Molecule type: Small molecule
- Molecular weight: 378.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1Cl)c1cccc2c1C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL466873
- Molecule type: Small molecule
- Molecular weight: 333.77
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC3 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2336043
- Molecule type: Small molecule
- Molecular weight: 507.63
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.68
- LogP: 5.02
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2OC)Cc2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4070891
- Molecule type: Small molecule
- Molecular weight: 515.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.91
- LogP: 4.12
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 96 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OCCc2cn(-c3ccc4c(C(F)(F)F)cc(=O)oc4c3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL4175671
- Molecule type: Small molecule
- Molecular weight: 591.58
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 107.07
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 at 20 uM
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3805421
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.78

## 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: COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(Cl)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3805470
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human kappa opioid receptor expressed in CHO cell membrane after 60 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL2347239
- Molecule type: Small molecule
- Molecular weight: 479.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 5.66
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccnc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL2347236
- Molecule type: Small molecule
- Molecular weight: 479.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 5.66
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@H]1CCCC[C@H]31
- Properties:
- ChEMBL ID: CHEMBL25802
- Molecule type: Small molecule
- Molecular weight: 322.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
- Properties:
- ChEMBL ID: CHEMBL283449
- Molecule type: Small molecule
- Molecular weight: 282.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: HCC38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H](c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(/C=C/c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4862762
- Molecule type: Unknown
- Molecular weight: 912.89
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 20
- TPSA: 318.1
- LogP: -0.74
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.07

## 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: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Saturation experiments. A competitive NaV1.7 inhibitor having a methyl group is tritiated. Three tritiums are incorporated in place of methyl hydrogens to generate [3H]compound. Binding of this radioligand is performed in 5 mL borosilicate glass test tubes at room temperature. Binding is initiated by adding membranes to increasing concentrations of [3H]compound in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.01% w/v bovine serum albumin (BSA) for 18 h. Non-specific binding is determined in the presence of 1 μM unlabeled compound. After 18 h, the reactants are filtered through GF/C glass fiber filters presoaked in 0.5% w/v polyethylene imine. Filters are washed with 15 mL ice cold 100 mM NaCl, 20 mM Tris HCl, pH7.4 buffer containing 0.25% BSA to separate bound from free ligand. [3H]compound bound to filters is quantified by liquid scintillation counting.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5801759
- Molecular weight: 538.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.42
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 4
- 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 = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35.3; units nM; pChEMBL 7.45; comment 1045999

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1C[C@@]2(c3cccc(C(F)(F)F)c3)[C@@H](C[C@@H]1N(C)c1cc(F)c(S(=O)(=O)Nc3ccncn3)cc1Cl)C2(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL5957808
- Molecular weight: 666.96
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 6.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCCc2ccccc21)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4789054
- Molecule type: Unknown
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 776.25; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCc2ccccc21)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4756164
- Molecule type: Unknown
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55950 from human CB1 receptor expressed in CHO cell membranes after 3 hrs by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL111
- Preferred name: RIMONABANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 143; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL381791
- Molecule type: Small molecule
- Molecular weight: 476.06
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 6.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.16