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: Cytotoxicity against human Saos2 cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: SAOS-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)/C=C1/C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3898950
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6110; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)/C=C1/C(=O)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3939664
- Molecule type: Small molecule
- Molecular weight: 279.72
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 3.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Capan-2 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: Capan-2
- Target name: Capan-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at ionotropic glutamate receptor AMPA in rat cortical membranes [3H]AMPA displacement.
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3n2n1
- Properties:
- ChEMBL ID: CHEMBL310014
- Molecule type: Small molecule
- Molecular weight: 309.63
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 143.75
- LogP: 1.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL222519
- Preferred name: NBQX
- Molecule type: Small molecule
- Molecular weight: 336.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.54
- LogP: 0.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin K by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL461619
- Molecule type: Small molecule
- Molecular weight: 522.6
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL462278
- Molecule type: Small molecule
- Molecular weight: 472.59
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.28
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EPH-A2 (unknown origin) by Nano-syn mobility shift assay
- Assay organism: Homo sapiens
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5199397
- Molecular weight: 536.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.62
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## 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: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5183663
- Molecular weight: 529.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.85
- LogP: 7.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human KB cells expressing RFC transporter coexpressing FR-alpha and PCFT transporter assessed as inhibition of cell growth measured upto 96 hrs by Cell titer blue assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccn(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5431331
- Molecular weight: 457.44
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 189.63
- LogP: 0.82
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.23; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5438587
- Molecular weight: 469.5
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 180.4
- LogP: 1.77
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/OCC(O)CN2CCC(O)CC2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3326087
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.75
- LogP: 2.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1790; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/N2CC(C)OC(C)C2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3326084
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.29
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL1089365
- Molecule type: Small molecule
- Molecular weight: 424.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## 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 AC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1092480
- Molecule type: Small molecule
- Molecular weight: 424.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
- Assay organism: Human respiratory syncytial virus A2
- Assay cell type: HEK293T
- Target name: Fusion glycoprotein F0
- Target type: SINGLE PROTEIN
- Target organism: Human respiratory syncytial virus A (strain A2)

## Reference Molecule A
- Canonical SMILES: CC(=O)NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4871056
- Molecule type: Unknown
- Molecular weight: 488.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 364.5; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(Cl)cc32)nc2cc(CN)ccc21
- Properties:
- ChEMBL ID: CHEMBL4865906
- Molecule type: Unknown
- Molecular weight: 422.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.15
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Nucleosome-remodeling factor subunit BPTF
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Nc2ccc(N3CCNCC3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5432936
- Molecular weight: 273.31
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 1.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: c1ccc(Nc2ccc(N3CCNCC3)nn2)nc1
- Properties:
- ChEMBL ID: CHEMBL5416607
- Molecular weight: 256.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 65.97
- LogP: 1.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BVDV antiviral and plaque assays: To evaluate antiviral activity against BVDV, a single cycle virus yield reduction assay was performed in the presence of from 0.16 μM to 100 μM through 5-fold dilution. Specifically, 2×105 MDBK cells/well were plated in 24 well plates. Twenty four hours later, the cells were infected with BVDV at multiplicity of infection (MOI) of 0.5 PFU/cell in 100 uL complete media. After adsorption for 1 hour at 37° C., the inoculum was removed, and cells were washed with media before media containing vehicle or from 0.16 μM to 100 μM through 5-fold dilution of test compound was added. At 22 hours post infection, both cells and media were collected and freeze-thawed three times before the virus was tittered. For BVDV virus, titer determination, 10−2, 10−3, 10−4 dilutions of virus were inoculated onto MDBK cells as described previously. After absorption and washing the cells were overlaid with medium containing methylcellulose or soft agar and incubated at 37° C. for 3 days or until plaques were visible. Plaques were counted directly under the microscope or after staining with crystal violet in 70% methanol for 15 minutes.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1CCCCC1N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2348484
- Molecule type: Small molecule
- Molecular weight: 458.64
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 113.7
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4; comment 815990

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2348382
- Molecule type: Small molecule
- Molecular weight: 428.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 104.47
- LogP: 1.51
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse J774.A1 macrophages assessed as inhibition of LPS-induced iNOS expression at 12.5 to 50 uM preincubated for 1 hr followed by LPS stimulation and measured after 24 hrs by cytofluorimetry analysis
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)/C(=C/c1ccc2c3c1C(=O)O[C@H]3CCC2(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5269428
- Molecular weight: 314.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL5286717
- Molecular weight: 308.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 3.89
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to c-KIT1 G-quadruplex DNA (unknown origin) assessed as maintainance of parallel c-KIT G-quadruplex conformation at 5 uM in presence of KCl measured after 10 mins by CD-spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1c2c([n+](C)c3ccccc13)-c1cc(OC)c(OC)cc1CC2.O=S(=O)([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4089938
- Molecule type: Small molecule
- Molecular weight: 583.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.81
- LogP: 4.64
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## 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: CCN(CC)CCCNc1c2c(nc3ccccc13)-c1cc(OC)c(OC)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL4100257
- Molecule type: Small molecule
- Molecular weight: 419.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.62
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human plasma after 2 hrs by RP-HPLC method
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5084282
- Molecule type: Unknown
- Molecular weight: 1804.52
- Heavy atoms: 127
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 632.63
- LogP: 1.78
- Rotatable bonds: 71
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5077646
- Molecule type: Unknown
- Molecular weight: 1804.52
- Heavy atoms: 127
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 632.63
- LogP: 1.78
- Rotatable bonds: 71
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
- Properties:
- ChEMBL ID: CHEMBL5400623
- Molecular weight: 616.73
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 157.04
- LogP: 4.21
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4227437
- Molecule type: Small molecule
- Molecular weight: 525.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 116.94
- LogP: 3.69
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.92