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: Induction of apoptosis in human A549 cells assessed as apoptotic bodies at IC80 after 24 hrs by acridine orange/ethidium bromide staining-based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## 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/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2425238
- Molecule type: Small molecule
- Molecular weight: 638.81
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 168.2
- LogP: 7.82
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
- Properties:
- ChEMBL ID: CHEMBL482396
- Molecule type: Small molecule
- Molecular weight: 361.82
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 84; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CC(CO)(CO)NCC(O)COc1cccc2c(=O)c3ccc(Cl)cc3oc12.Cl
- Properties:
- ChEMBL ID: CHEMBL481799
- Molecule type: Small molecule
- Molecular weight: 444.31
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.16
- LogP: 2.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition of Galphai-mediated cAMP accumulation after 15 mins by microbeta counting assay
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4438714
- Molecule type: Unknown
- Molecular weight: 504.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)COCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4555496
- Molecule type: Unknown
- Molecular weight: 500.44
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.09
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta2-AR expressed in CHOK1 cells co-expressing Galpha15 measured after 21 secs to 120 secs by Calcium-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2
- Properties:
- ChEMBL ID: CHEMBL4292818
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 87.9; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL434
- Preferred name: ISOPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in thioglycolate-induced mouse peritoneal macrophages assessed as induction of apoptosis after 24 hrs by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage cell
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4C[C@]3(C=C4C=O)CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL610209
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

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

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL596749
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as inhibition of bacterial growth incubated for 24 hrs by spectrophotometric analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1O[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL5286578
- Molecular weight: 597.71
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 161.7
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.31

## 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: CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1CC[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL5291035
- Molecular weight: 599.77
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 144.63
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Streptococcus pneumoniae PIsY1
- Assay organism: Streptococcus pneumoniae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C(F)(F)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3219350
- Molecule type: Small molecule
- Molecular weight: 370.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 5.81
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)NP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3219351
- Molecule type: Small molecule
- Molecular weight: 361.46
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 86.63
- LogP: 5.23
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SC1 cells after 2 days by XTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4284209
- Molecule type: Small molecule
- Molecular weight: 456.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 106.05
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## 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 IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli upto 50 ug/mL
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
- Properties:
- ChEMBL ID: CHEMBL490533
- Preferred name: CANADINE
- Molecule type: Small molecule
- Molecular weight: 339.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## 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: COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
- Properties:
- ChEMBL ID: CHEMBL441356
- Molecule type: Small molecule
- Molecular weight: 354.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.43
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H]yohimbine displacement from rat cortical membrane
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL163290
- Molecule type: Small molecule
- Molecular weight: 334.49
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.51; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CN1C[C@H]2CCCN(S(C)(=O)=O)[C@H]2C[C@H]1c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL351268
- Molecule type: Small molecule
- Molecular weight: 352.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.08
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of metaphase cell accumulation in human PC3 cells at 30 to 60 uM after 24 hrs by DAPI staining-based confocal microscopic analysis
- 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: C=C1CC[C@@H]2[C@](C)(COC(=O)C3CCN(C)CC3)[C@H](OC(=O)C3CCN(C)CC3)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL2403201
- Molecule type: Small molecule
- Molecular weight: 582.78
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 85.38
- LogP: 4.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.25

## 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL186141
- Preferred name: ANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Eukaryotic translation initiation factor 3 subunit A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 ED50; relation =; value 535.24; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4 in human U937 cell lysate using cAMP as substrate by LANCE assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(C(=O)c2ccc(COc3cccc(CN(C(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4778407
- Molecule type: Unknown
- Molecular weight: 971.88
- Heavy atoms: 68
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 134.02
- LogP: 9.43
- Rotatable bonds: 18
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
- Properties:
- ChEMBL ID: CHEMBL3113974
- Preferred name: TRANIMILAST
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 687.54
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 127.1
- LogP: 6.32
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 10.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins prior to 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: Nc1c2c(nc3c1C(c1cccc(F)c1)c1c(c4ccccc4oc1=O)O3)CCCC2
- Properties:
- ChEMBL ID: CHEMBL2425845
- Molecule type: Small molecule
- Molecular weight: 414.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 5.07
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3c1C(c1ccc(F)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
- Properties:
- ChEMBL ID: CHEMBL2425846
- Molecule type: Small molecule
- Molecular weight: 414.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 5.07
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate and dithiothreitol as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured every 30 sec for 10 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL293776
- Preferred name: HISPIDULIN
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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: COC(CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21)OC
- Properties:
- ChEMBL ID: CHEMBL5425540
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1