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: Antitumor activity against human KB3 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H](C(=O)OCC)O[C@@H](c3cccc(Br)c3)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1079847
- Molecule type: Small molecule
- Molecular weight: 419.31
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccco3)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1080010
- Molecule type: Small molecule
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.37
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against two to three leaf stage ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) assessed as reduction in survival measured 3 weeks after compound treatment
- Assay organism: Raphanus raphanistrum
- Target name: Raphanus raphanistrum
- Target type: ORGANISM
- Target organism: Raphanus raphanistrum

## Reference Molecule A
- Canonical SMILES: CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1903400
- Preferred name: IMAZETHAPYR
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.65
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## 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: Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL401913
- Preferred name: SULFOMETURON
- Molecule type: Small molecule
- Molecular weight: 350.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.35
- LogP: 1.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDE1 Inhibition Assay: PDE1 assays were performed as follows: the assays was performed in 60 μL samples containing a fixed amount of the PDE1 enzym1 (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES pH 7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 15 nM tritium labelled cAMP and varying amounts of inhibitors. Reactions were initiated by addition of the cyclic nucleotide substrate, and reactions were allowed to proceed for 1 h at room temperature before being terminated through mixing with 20 μL (0.2 mg) yttrium silicate SPA beads (PerkinElmer). The beads were allowed to settle for 1 h in the dark before the plates were counted in a Wallac 1450 Microbeta counter.The measured signals were converted to activity relative to an uninhibited control (100%) and IC50 values were calculated using XlFit (model 205, IDBS).
- Assay organism: Homo sapiens
- Target name: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(CN2CC(OCc3ccc(F)cc3)C2)nn2c(C3CCOCC3)ncc12
- Properties:
- ChEMBL ID: CHEMBL3964599
- Molecule type: Small molecule
- Molecular weight: 413.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.75
- LogP: 1.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1009; units nM; pChEMBL 6; comment 859080

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4297290
- Preferred name: TOVINONTRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.41
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human C4-2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP C4-2
- Target name: LNCaP C4-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)c1nccc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4226567
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 4.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80250; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CCCC[n+]1ccc2c([nH]c3ccccc32)c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4226901
- Molecule type: Small molecule
- Molecular weight: 525.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.43
- LogP: 2.33
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cn(CCC3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3298078
- Molecule type: Small molecule
- Molecular weight: 496.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 4.11
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84200; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(O)(CCn2cc(-c3ccccc3)nn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3298074
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 0.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: B
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL2171919
- Molecule type: Small molecule
- Molecular weight: 468.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.49
- LogP: 6.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 263; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccccc2)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL2171934
- Molecule type: Small molecule
- Molecular weight: 449.6
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.6
- LogP: 6.48
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus DNA topoisomerase 1 at 20 uM using pBR322 DNA as substrate after 30 mins by agarose gel electrophoresis method
- Assay organism: Bos taurus
- Target name: Topoisomerase I
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccc(Br)cc34)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4163566
- Molecule type: Small molecule
- Molecular weight: 581.52
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 60.26
- LogP: 9.6
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.19

## 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=[N+]([O-])c1ccc2[nH]cc(C(c3cc4c([nH]c5ccccc54)c(-c4ccc(F)cc4)n3)c3c[nH]c4ccccc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL4175449
- Molecule type: Small molecule
- Molecular weight: 551.58
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.4
- LogP: 8.57
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at dog TGR5 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry
- Assay organism: Canis lupus familiaris
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL604131
- Molecule type: Small molecule
- Molecular weight: 340.81
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## 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 584; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C#N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2336238
- Molecule type: Small molecule
- Molecular weight: 373.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.04
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method; IA=Inactive
- Assay organism: Homo sapiens
- Assay cell type: Ltk
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(N(C)C(=O)c2nc(C)cnc2N)n1
- Properties:
- ChEMBL ID: CHEMBL181889
- Molecule type: Small molecule
- Molecular weight: 257.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85
- LogP: 1.35
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.88

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccn1)c1cncc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL181563
- Molecule type: Small molecule
- Molecular weight: 278.11
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human REH cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: REH
- Target name: REH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C2SCC(=O)N2c2ccc(Br)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3605152
- Molecule type: Small molecule
- Molecular weight: 377.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11900; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccc(N2C(=O)CSC2c2ccc(O)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3605153
- Molecule type: Small molecule
- Molecular weight: 331.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in Swiss albino mouse assessed as inhibition of acetic acid-induced abdominal constriction at 20 mg/kg, po administered 30 mins prior to testing measured for 10 mins starting 5 mins after acetic acid injection in presence of alpha-2 adrenergic receptor antagonist yohimbine
- Assay organism: Mus musculus
- Assay tissue: Abdomen
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3613849
- Molecule type: Small molecule
- Molecular weight: 415.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.32
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCC(=O)c1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
- Properties:
- ChEMBL ID: CHEMBL3613765
- Molecule type: Small molecule
- Molecular weight: 425.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.46
- LogP: 3.03
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7 was determined before heating
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C=C(C=O)OC(C=O)n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL280595
- Molecule type: Small molecule
- Molecular weight: 247.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.99
- LogP: -0.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H](C=O)OCC=O
- Properties:
- ChEMBL ID: CHEMBL351404
- Molecule type: Small molecule
- Molecular weight: 235.2
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.99
- LogP: -0.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C/C=C\C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4559081
- Molecule type: Unknown
- Molecular weight: 1704.02
- Heavy atoms: 122
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 22
- TPSA: 757.74
- LogP: -4.27
- Rotatable bonds: 54
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38.02; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](CCCC[C@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL4577221
- Molecule type: Unknown
- Molecular weight: 2344.85
- Heavy atoms: 166
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 28
- TPSA: 878.64
- LogP: 1.72
- Rotatable bonds: 68
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human somatic ACE N-domain soluble form (1 to 629 residues) expressed in CHO cells using Z-FHL as substrate preincubated with enzyme followed by substrate addition by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4462603
- Molecule type: Unknown
- Molecular weight: 535.55
- Heavy atoms: 38
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 219.43
- LogP: 0.25
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL42583
- Preferred name: SAMPATRILAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 584.69
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 225.22
- LogP: 0.32
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.76