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: Antitrypanocidal activity against Trypanosoma brucei brucei Lister 427 infected in ICR mouse assessed as reduction in parasitemia at 30 mg/kg, ip qd administered 24 hrs post infection for 4 consecutive days measured on day 10 post dose
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL3318913
- Molecule type: Small molecule
- Molecular weight: 380.25
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.61
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: COc1ccc(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)nc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL3318911
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.84
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL1097160
- Molecule type: Small molecule
- Molecular weight: 445.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 6.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 512; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1098850
- Molecule type: Small molecule
- Molecular weight: 455.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 6.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythrocytes assessed as inhibition of parasite growth by SYBR Green-I dye based fluorescence analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
- Properties:
- ChEMBL ID: CHEMBL5173722
- Molecular weight: 391.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.91
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1cnc2sc(N3CCC(CN)(CS(C)(=O)=O)CC3)nn12
- Properties:
- ChEMBL ID: CHEMBL5193817
- Molecular weight: 453.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 102.82
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HT-1080 cells assessed as reduction in cell viability incubated for 48 hrs by resazurin dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5219687
- Molecular weight: 517.07
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 60.86
- LogP: 6.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13770; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCCC4)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1818132
- Molecule type: Small molecule
- Molecular weight: 433.94
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.62
- LogP: 6.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Midbrain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4636778
- Molecule type: Unknown
- Molecular weight: 434.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 26.71
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14800; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: OC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4640372
- Molecule type: Unknown
- Molecular weight: 522.71
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 26.71
- LogP: 6.31
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human HCT-116 cells assessed as upregulation of acetylated H4 level at 1 to 5 uM incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5434546
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## 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: COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435925
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL200199
- Preferred name: BIPHALIN
- Molecule type: Small molecule
- Molecular weight: 909.01
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 325.3
- LogP: -1.62
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL448998
- Molecule type: Small molecule
- Molecular weight: 1073.33
- Heavy atoms: 77
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 286.05
- LogP: 2.9
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2occ(/C=C/c3ccc(F)cc3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4852438
- Molecule type: Unknown
- Molecular weight: 296.3
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: O=c1c(/C=C/c2ccc(O)cc2)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4852741
- Molecule type: Unknown
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(Cl)cc3Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3109235
- Molecule type: Small molecule
- Molecular weight: 515.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.17
- LogP: 6.17
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3105681
- Molecule type: Small molecule
- Molecular weight: 559.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.2
- LogP: 6.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cn(C2CCCNC2)c2ccccc12)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1079977
- Molecule type: Small molecule
- Molecular weight: 391.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 592; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1)c1cn(C2CCNC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1076665
- Molecule type: Small molecule
- Molecular weight: 326.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.1
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK in human THP1-Blue cells assessed as reduction in LPS-induced NFkappaB/AP1 activation preincubated for 30 mins followed by LPS-stimulation and measured after 24 hrs by quanti-blue staining based alkaline phosphatase reporter gene assay
- Assay organism: Homo sapiens
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O/N=C1/c2ccccc2-c2nc3ccncc3nc21
- Properties:
- ChEMBL ID: CHEMBL4514173
- Molecule type: Unknown
- Molecular weight: 248.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.26
- LogP: 2.23
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O/N=C1\c2ccccc2-c2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3759098
- Molecule type: Small molecule
- Molecular weight: 247.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.37
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human AKR1C3 using S-tetralol as substrate
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4089817
- Molecule type: Small molecule
- Molecular weight: 341.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4081954
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Fluorescence counterscreen for potentiators or agonists of NPY-Y1: Cell-based high-throughput dose response assay for potentiators or agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1546 (Screening assay (NPY-Y1 potentiators or agonists).)]
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL1986557
- Molecule type: Small molecule
- Molecular weight: 375.48
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 90.34
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22003; units nM; pChEMBL 4.66; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3392057
- Molecule type: Small molecule
- Molecular weight: 435.71
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 6.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(N)c3c(nc12)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL1617348
- Molecule type: Small molecule
- Molecular weight: 213.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.15
- LogP: 2.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15940; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)O
- Properties:
- ChEMBL ID: CHEMBL1161632
- Preferred name: BICARBONATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 62.02
- Heavy atoms: 4
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 57.53
- LogP: 0.22
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 1.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12000000; units nM; pChEMBL 1.92
- type Ki; relation =; value 15000000; units nM; pChEMBL 1.82

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=N
- Properties:
- ChEMBL ID: CHEMBL186537
- Molecule type: Small molecule
- Molecular weight: 43.03
- Heavy atoms: 3
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 60.25
- LogP: 0.88
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0

Answer: 5.92