## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IL-6 Production Inhibitory Action Evaluation Test: 1) The subcultured HCE-T was recovered and the cells were seeded at 2×104 cells/0.1 mL/well in a 96-well flat bottom culture plate.2) After culturing overnight, medium the medium was removed and each 80 μL/well of 10% FBS-DMEM/Ham's F12 medium was added.3) Test compound solution was added with each 10 μL/well.4) LPS solution was added with each 10 μL/well.5) The sample to which 1% dimethylsulfoxide-containing 10% FBS-DMEM/Ham's F12 medium was added with each 10 μL/well in place of each test compound solution, and 10% FBS-DMEM/Ham's F12 medium was added in place of the LPS solution was made a negative control.6) The sample in which 1% dimethylsulfoxide-containing 10% FBS-DMEM/Ham's F12 medium was added with each 10 μL/well in place of each test compound solution was made a positive control.7) After completion of 4 hours cultivation, the supernatant was recovered and the amount of IL-6 released in the supernatant was measured by using an HTRF human IL-6 Kit.8) The IL-6 production inhibitory ratio was calculated according to the following calculation formula.(Calculation of IL-6 Production Inhibitory Ratio)The IL-6 production inhibitory ratio (%) was calculated by the following formula.IL-6 production inhibitory ratio (%)=100×{1−(IL-6 produced amount of each test compound solution−average value of IL-6 produced amount of negative control group)/(average value of IL-6 produced amount of positive control group−average value of IL-6 produced amount of negative control group)}(%)Further, the IL-6 production inhibitory ratio (Efficacy (% DEX)) when the DEX treated group was made 100 was calculated.Efficacy (% DEX)=100×{(average value of IL-6 production inhibitory ratio of each test compound solution)/(average value of IL-6 production inhibitory ratio of DEX treated group)}(%)In addition, IC50 was calculated according to a conventional method. IDBS XLfit4 was used for the calculation.
- Target name: Interleukin-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)cc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
- Properties:
- ChEMBL ID: CHEMBL5781484
- Molecular weight: 450.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03; comment 827053

## Query Molecule B
- Canonical SMILES: COc1cc(OC[C@@H](O)CC#N)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
- Properties:
- ChEMBL ID: CHEMBL5854612
- Molecular weight: 533.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.05
- LogP: 5.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.89