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: Inhibition of PARP1
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(C2=C[C@@H](N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL248648
- Molecule type: Small molecule
- Molecular weight: 405.93
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 5
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.7; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
- Properties:
- ChEMBL ID: CHEMBL372303
- Preferred name: PJ34
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Replicase polyprotein 1a
- Target type: SINGLE PROTEIN
- Target organism: Human coronavirus NL63

## Reference Molecule A
- Canonical SMILES: C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3233815
- Molecule type: Small molecule
- Molecular weight: 390.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL3233822
- Molecule type: Small molecule
- Molecular weight: 403.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to HIV1 capsid protein p24 assessed as turbidity at 100 uM by spectrophotometer analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1c[nH]c2ccccc12)NCC1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3746679
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## 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: Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1229713
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.2
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: 5HT2a ASSAY: Evaluation of the affinity of compounds for the human 5-HT2A receptor in transfected HEK-293 cells determined in a radioligand binding assay. Cell membrane homogenates (30-50 μg protein) were incubated 15 min at 37° C. with 0.5 nM [3H]ketanserin in the absence or presence of the test compound in a buffer containing 50 mM Tris-HCl (pH 7.4). Nonspecific binding was determined in the presence of 1 μM ketanserin. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester. The filters were dried then counted for radioactivity in a scintillation counter using a scintillation cocktail (WO2005013952A1, EP1500391A1[ab1], incorporated in its entirety by reference).
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5930201
- Molecular weight: 429.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.3
- LogP: 3.2
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.31; units nM; pChEMBL 8.2; comment 1218810

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5939303
- Molecular weight: 429.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.3
- LogP: 3.2
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LoVo/DX cells
- Assay organism: Homo sapiens
- Assay cell type: LoVo/DX
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)N4CCNCC4)O3)O2)O1
- Properties:
- ChEMBL ID: CHEMBL3617683
- Molecule type: Small molecule
- Molecular weight: 739
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 148.41
- LogP: 3.62
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20650; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
- Properties:
- ChEMBL ID: CHEMBL256105
- Preferred name: MONENSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.88
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 153.37
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype-1 pseudoparticle expressing envelope protein E1 and E2 assessed as inhibition of pseudoparticles entry into human Huh-H1 cells after 2 days by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-H1
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2441725
- Molecule type: Small molecule
- Molecular weight: 445.95
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.33
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL1312639
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium voltage-gated channel subfamily A member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL570815
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.97
- LogP: 2.08
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1cccc2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL357156
- Molecule type: Small molecule
- Molecular weight: 515.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.36
- LogP: 4.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell viability after 2 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNc2cc(Cc3ccccc3)nc3ncnn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4063959
- Molecule type: Small molecule
- Molecular weight: 359.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.34
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CCN(c3cc(-c4ccccn4)nc4ncnn34)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4094608
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.44
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in immunodeficient BALB/c mouse xenografted with human MDA-MB-231 cells assessed as morphological changes in heart at 20 mg/kg, ip for 21 days by H and E staining based microscopy
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL4747331
- Molecule type: Unknown
- Molecular weight: 440.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.7
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human A-172 cells assessed as decrease in accumulation of cells at G0/G1 phase at 10 uM measured after 24 hrs by propidium iodide staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: A 172
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(NC(=O)CCCCCCC(=O)NO)c3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5423994
- Molecular weight: 565.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 5.15
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5425203
- Molecular weight: 565.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 5.15
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Chk1
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL199918
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.35
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)cc1
- Properties:
- ChEMBL ID: CHEMBL201649
- Molecule type: Small molecule
- Molecular weight: 301.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 70.91
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Immunomodulatory activity in LPS treated rat primary microglial cells assessed as shift in M1 neurotoxic phenotype to M2 neuroprotective by measuring TREM2 expression level at 0.5 uM preincubated for 6 hrs by western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: Microglia
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)C(CCC)CCC
- Properties:
- ChEMBL ID: CHEMBL4748846
- Molecule type: Unknown
- Molecular weight: 446.72
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 7.02
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- 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: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOC(=O)C(CCC)CCC
- Properties:
- ChEMBL ID: CHEMBL4741137
- Molecule type: Unknown
- Molecular weight: 447.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 7.45
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL463763
- Preferred name: TRIPTOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.12
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL509159
- Preferred name: BURRODIN
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.47
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells after 1 hr by liquid scintillation spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1277409
- Molecule type: Small molecule
- Molecular weight: 377.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 6.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 555; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL371214
- Molecule type: Small molecule
- Molecular weight: 312.5
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 6.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in peritoneal macrophages (unknown origin) assessed as elimination of parasite at 100 uM by optical microscopic analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCC#CCCCCCCCCCCC1=C(O)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4571489
- Molecule type: Unknown
- Molecular weight: 388.59
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.17
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.13

## 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: C=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4464299
- Molecule type: Unknown
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 7.3
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1