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: Antiviral activity at <=320 uM determined in a culture of Herpes simplex virus type 2; IA = inactive
- Assay organism: herpes simplex virus
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(C3O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL605039
- Molecule type: Small molecule
- Molecular weight: 347.22
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 197.07
- LogP: -2.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## 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=P(O)(O)C[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL604604
- Molecule type: Small molecule
- Molecular weight: 332.21
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 171.05
- LogP: -1.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ER in human MCF7:WS8 cells assessed as inhibition of estradiol-induced cell growth by measuring DNA level after 7 days by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3290287
- Molecule type: Small molecule
- Molecular weight: 427.59
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 6.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CNCCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3290288
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
- Assay organism: Mus musculus
- Assay cell type: COS-1
- Target name: Intestinal-type alkaline phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3115123
- Molecule type: Small molecule
- Molecular weight: 407.4
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.73
- LogP: 0.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3115129
- Molecule type: Small molecule
- Molecular weight: 389.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.27
- LogP: 1.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL4295138
- Molecule type: Small molecule
- Molecular weight: 336.89
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC1CC(C)CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1
- Properties:
- ChEMBL ID: CHEMBL4292052
- Molecule type: Small molecule
- Molecular weight: 356.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3759794
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.68
- LogP: 2.65
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3759982
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.79
- LogP: 3.26
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL328430
- Molecule type: Small molecule
- Molecular weight: 284.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 25.36
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3ccc(N4CCOCC4)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5266905
- Molecular weight: 326.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.59
- LogP: 3.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for CIT kinase domain
- Target name: Citron Rho-interacting kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin D
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2069613
- Molecule type: Small molecule
- Molecular weight: 872.51
- Heavy atoms: 62
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.88
- LogP: 6.76
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2069614
- Molecule type: Small molecule
- Molecular weight: 951.22
- Heavy atoms: 69
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 228.98
- LogP: 6.64
- Rotatable bonds: 28
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Central nervous system depressant activity in CF albino mouse assessed as induction of sedation without arousability at 500 mg/kg, po
- Assay organism: Mus musculus
- Assay tissue: Central nervous system
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O.[O-][Cl+3]([O-])([O-])O
- Properties:
- ChEMBL ID: CHEMBL3276247
- Molecule type: Small molecule
- Molecular weight: 425.91
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.32
- LogP: -0.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCN1N=C(c2ccc(F)cc2)CC2=C1CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL3276243
- Molecule type: Small molecule
- Molecular weight: 371.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.91
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for the binding affinity towards Dopamine receptor D2 at high affinity state.
- Assay organism: Sus scrofa
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Oc1cc2c(c(Br)c1O)CCNCC2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL541559
- Molecule type: Small molecule
- Molecular weight: 415.13
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 3.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL544115
- Molecule type: Small molecule
- Molecular weight: 410.74
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus 8325 at 64 uM after 24 hrs by micro-broth dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1821968
- Molecule type: Small molecule
- Molecular weight: 800.83
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 166.28
- LogP: 6.04
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.15

## 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: C=CCc1nc(/C=C/C)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1821973
- Molecule type: Small molecule
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 2.83
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration determined by measuring inhibition of forskolin-stimulated c-AMP formation at 5-hydroxytryptamine 1B receptor stably transfected in CHO cell lines
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## 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 38.3; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL158941
- Molecule type: Small molecule
- Molecular weight: 692.95
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.82
- LogP: 4.78
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 9.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme (COXs) Inhibition Assay: The inhibitory effects of candidate compounds on COX-1 and COX-2 were determined using COX inhibitor screening test kits, testing each compound's capacity to inhibit the conversion of arachidonic acid to prostaglandin. In test tubes, 25 mM Tris-HCl, pH 8, containing 5 mM EDTA, phenol, and 1 mM hematin was added. The test compounds were dissolved in DMSO and added in concentrations ranging from 0.01-200 μM. Dimethyl sulfoxide alone was applied to control test containers. COX-1 or COX-2 enzymes were added to the test tubes, which were then preincubated for 10 minutes at 37° C. The arachidonic acid substrate was added, and the tubes were further incubated at 37° C. for 2 minutes. The compound's immunochemical assay was used to calculate the amount of prostaglandin produced. Three separate experiments were used to calculate the IC50 values.
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7; comment 1218800

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cn(-c2cc(C#N)ccc2O)cc(Oc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5897417
- Molecular weight: 376.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 101.55
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to guinea pig histamine H3 receptor
- Assay organism: Cavia porcellus
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL292195
- Molecule type: Small molecule
- Molecular weight: 382.94
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 4.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOc1ccc(CN2CCC(C3CCN(Cc4ccc(C(=O)NC(C)C)cc4)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2151158
- Molecule type: Small molecule
- Molecular weight: 548.82
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.05
- LogP: 5.67
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation Proximity Assay : The binding assays are carried out using a Scintillation Proximity Assay (Amersham).
- Assay organism: Homo sapiens
- Target name: Pro-glucagon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3645574
- Molecule type: Small molecule
- Molecular weight: 474.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.52
- LogP: 6.07
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 254; units nM; pChEMBL 6.59; comment 228559

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(SC(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL3645573
- Molecule type: Small molecule
- Molecular weight: 475.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 7.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.58