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: Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.4 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)).
- Assay organism: Rattus norvegicus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2nnc3n2C[C@@H]2CCC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5992544
- Molecular weight: 479.87
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39; comment 481550

## Query Molecule B
- Canonical SMILES: O=C(c1ccnc(C(F)(F)F)c1Cl)N1[C@@H]2CCC[C@H]1c1nnc(-c3cccs3)n1C2
- Properties:
- ChEMBL ID: CHEMBL3697528
- Molecule type: Small molecule
- Molecular weight: 453.88
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.91
- LogP: 4.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Gal4-fused mouse RAR-beta transfected in human HeLa cells at 1 uM after 12 hrs by luciferase reporter gene assay
- Assay organism: Mus musculus
- Assay cell type: HeLa
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3287840
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 8.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## 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=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL3287841
- Molecule type: Small molecule
- Molecular weight: 505.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 8.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL-60 cells assessed as reduction in cell proliferation measured after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4749343
- Molecule type: Unknown
- Molecular weight: 481.71
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 6.74
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2680; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CN(C)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4779549
- Molecule type: Unknown
- Molecular weight: 453.66
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 5.96
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IC50 Determination: The inhibitor library was first screened for inhibition of each 3CLpro at a concentration of 100 μM in duplicate assays containing the following assay buffer (50 mM HEPES, 0.1 mg/mL BSA, 0.01% TritonX-100, 1 mM DTT). The assays were carried out in Costar 3694 EIA/RIA 96-Well Half Area, Flat Bottom, Black Polystyrene plates from Corning Incorporated. 1 μL of 100× inhibitor stock in DMSO was added to 79 μL of enzyme in assay buffer and the enzyme-inhibitor mixture was incubated for 10 minutes. The reaction was initiated by the addition of 20 μL of 10 μM UIVT3 substrate, a custom synthesized Förster resonance energy transfer substrate peptide with the following sequence: HilyteFluor488-ESARLQSGLRKAK-QXL520-NH2, producing final concentrations of 100 nM and 100 μM for the 3CLpro enzyme and UIVT3 substrate, respectively. The fluorescence intensity of the reaction was then measured over time as relative fluorescence units (RFUt) for a period of 10 minutes, using an excitation wavelength of 485 and bandwidth of 20 nm and monitoring emission at 528 and bandwidth of 20 nm using a BioTek Synergy H1 multimode microplate reader.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2cccnc2)c2ccsc2)cc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL6062344
- Molecular weight: 565.66
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.11
- LogP: 4.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05; comment 848411

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CC2)c2ccsc2)cc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5772990
- Molecular weight: 514.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.22
- LogP: 3.89
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Huh7.5 cells infected with HCV assessed as reduction in cell viability at 5 to 25 uM after 6 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: Huh7.5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccc(SC2c3ccc(N(CC)CC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4060299
- Molecule type: Small molecule
- Molecular weight: 445.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.19
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## 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: CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2Sc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4070028
- Molecule type: Small molecule
- Molecular weight: 496.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.19
- LogP: 5.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human muscarinic M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1090096
- Molecule type: Small molecule
- Molecular weight: 411.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1090759
- Molecule type: Small molecule
- Molecular weight: 479.85
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: COLO 320DM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL5399511
- Molecular weight: 498.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 84.57
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## 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: Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CN6CCN(C)CC6)cc5)cn4)C3)c(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL5407216
- Molecular weight: 511.68
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 78.58
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against LPS-induced mouse BV-2 cells assessed as reduction in IL-6 mRNA expression at 30 uM pretreated for 30 mins followed by LPS-induction and measured after 6 hrs by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)NC(c1cccnc1N1CCN(CCn3ccnc3)CC1)c1cccn1-2
- Properties:
- ChEMBL ID: CHEMBL5425666
- Molecular weight: 425.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.15
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

## 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: OCCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5396235
- Molecular weight: 375.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.56
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of phagocytosis in Wistar-Bratislava albino rat PMNC using Escherichia coli suspension assessed as reduction in phagocytosis activity after 30 mins
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cc1csc(-c2cccc(C(F)(F)F)c2)n1)N/N=C\c1ccc(OCc2csc(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1668356
- Molecule type: Small molecule
- Molecular weight: 578.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.47
- LogP: 7.22
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## 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: Cc1ccc(-c2nc(CC(=O)N/N=C\c3ccc(OCC(=O)c4sc(-c5ccccc5)nc4C)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1668353
- Molecule type: Small molecule
- Molecular weight: 566.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.54
- LogP: 6.5
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human VEGFR-2 preincubated for 10 mins followed by addition of FAM-labeled peptide and incubated for 10 mins by Caliper motility shift assay
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccc(C)cc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3758585
- Molecule type: Small molecule
- Molecular weight: 540.67
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3759155
- Molecule type: Small molecule
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 5.5
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TCPTP (1 to 296 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as substrate by microplate reader method
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3817887
- Molecule type: Small molecule
- Molecular weight: 603.56
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.54
- LogP: 6.53
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.14

## 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 IC50; relation =; value 87; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3818251
- Molecule type: Small molecule
- Molecular weight: 632.58
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.52
- LogP: 7.88
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Diuretic activity
- Label type: binary
- Binary semantics: activity
- Assay description: Salidiuretic activity on the basis of the 50 mg/kg perorally rat assay; NA means inactive
- Assay organism: Canis lupus familiaris
- Assay tissue: Urine
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2cccs2)cc1Oc1ccccc1.[K+]
- Properties:
- ChEMBL ID: CHEMBL280003
- Molecule type: Small molecule
- Molecular weight: 478.61
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.62
- LogP: -0.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## 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 Diuretic activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Oc1ccccc1.[K+]
- Properties:
- ChEMBL ID: CHEMBL276115
- Molecule type: Small molecule
- Molecular weight: 476.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.76
- LogP: -0.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

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 U87MG cells assessed as accumulation at S phase at 1 to 20 uM after 48 hrs by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL253896
- Preferred name: XANTHOHUMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## 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)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C(O)(CC=C(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL512227
- Preferred name: HUMULONE
- Molecule type: Small molecule
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3A (unknown origin) incubated for 120 mins in presence of 33P-ATP by radiometric kinase assay
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.21; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1cc(Nc2cccc(NS(C)(=O)=O)c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL5722954
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.21
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.84