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115-95-7 靶点实验数据

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: CYP273
Protocol: Tox21 Assay Protocol Summary:

Two ul of enzyme-substrate mix was dispensed into medium binding white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a BioRaptr Flying Reagent Dispenser (FRD, Beckman Coulter, Brea, CA). Compounds dissolved in DMSO and positive control (furafyllline) were transferred to the assay plates at 23 nl using a Pintool station (Wako, San Diego, CA). The assay plates were incubated at room temperature for 10 min. Then 2 ul of NADPH regeneration solution was added to each well of the assay plates using an FRD and incubated at room temperature for 1 h. The reaction was stopped by adding 4 ul of detection reagent using an FRD and after 20 min incubation at room temperature the luminescence signal was measured using a ViewLux plate reader (Perkin Elmer, Shelton, CT). Data were expressed as relative luminescence units.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000075213 uM-Replicate_1Activity at 0.0000171744 uM-Replicate_1Activity at 0.0000689059 uM-Replicate_1Activity at 0.0001619730 uM-Replicate_1Activity at 0.0003751800 uM-Replicate_1Activity at 0.0007781017 uM-Replicate_1Activity at 0.00212 uM-Replicate_1Activity at 0.00657 uM-Replicate_1Activity at 0.017 uM-Replicate_1Activity at 0.038 uM-Replicate_1Activity at 0.085 uM-Replicate_1Activity at 0.191 uM-Replicate_1Activity at 0.435 uM-Replicate_1Activity at 1.330 uM-Replicate_1Activity at 4.074 uM-Replicate_1Activity at 10.46 uM-Replicate_1Activity at 23.64 uM-Replicate_1Activity at 52.95 uM-Replicate_1Activity at 115.2 uM-Replicate_1Activity at 299.6 uM-Replicate_1Activity at 1087.9 uM-Replicate_1Activity at 2306.0 uM-Replicate_1Activity at 5157.0 uM-Replicate_1Activity at 11530.0 uM-Replicate_1Activity at 25780.0 uM-Replicate_1Activity at 57660.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive0004-3.5643-2.3504-2.9312-2.3657-2.8224-2.60180.03942.8539-0.9099-0.8614-3.0049-2.5808-0.7-3.5643QC'd by SIGMAInactive0
Inactive0004-4.9449-1.1401-4.88281.72781.7167-2.1117-5.69640.39330.89390.1314-2.73353.195-4.9521-4.9449QC'd by SIGMAInactive0
Inactive00042.7107-2.18841.39851.45820.7693-2.47871.522.89860.9702-0.02532.12932.77661.5392.7107QC'd by EnamineInactive0
Inactive0004-2.1522-2.3143-3.894-2.36983.0635-2.9724-0.6981.807-0.3874-2.23870.0851-4.19653.0171-2.1522QC'd by SIGMAInactive0
Inactive0-4.34892.25260.8543-15.2749-1.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-14.3957-1.8486-1.8251-1.3415-0.2999-5.8043-1.46250.1520.0394-2.6869-2.4228-2.2664-9.6519-14.3957QC'd by SIGMAInactive0-4.09892.18760.881
Inactive0-4.39891.34430.8661-18.2112-140 0 0 0 0 0 0 0 0 0 0 0 0 0 0-16.0093-2.34660.81450.3878-0.5249-2.2045-0.0596-0.3675-2.1137-2.5302-0.6582-8.8446-8.7305-16.0093QC'd by AcrosInactive0-4.19891.62660.9372
Inactive0-4.37131.3310.7782-33.4439-3.50340 0 0 0 0 0 0 0 0 0 0 0 0 0 0-29.5366-4.0189-0.7745-2.4487-0.7353-13.4714-1.9963-2.0808-1.5803-2.9931-5.0804-13.0346-7.2628-16.8143-29.5366QC'd by LightBiologicalsInactive0-4.37131.22210.9463
Inactive0-4.14891.62660.9461-28.1716-140 0 0 0 0 0 0 0 0 0 0 0 0 0 0-20.143-1.7608-0.23880.22480.5264-2.4986-0.1313-2.2365-0.2423-3.4362-3.0971-3.2181-11.2156-20.143QC'd by EnamineInhibitor79.640731.491610Partial curve; partial efficacy; poor fit-4.09892.58840.988
Inhibitor79.640737.878410Partial curve; partial efficacy; poor fit-4.09892.33320.6037-41.3784-3.5-2.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0-31.14860.0477-0.2424-0.1109-17.1482-2.60430.09871.3021-8.8121-0.6811-2.6079-6.0005-11.8578-31.1486QC'd by LightBiologicalsInhibitor70.979933.811310Partial curve; partial efficacy; poor fit-4.14891.47870.9532
Inactive0-4.14891.3310.6595-35.6335-140 0 0 0 0 0 0 0 0 0 0 0 0 0 0-26.36121.8269-1.26512.0528-1.3342-1.1508-1.3078-0.329-8.12350.9213-0.3901-8.3475-13.4823-26.3612QC'd by LightBiologicalsInhibitor63.260940.716221Partial curve; partial efficacy-4.19891.55790.9889
Inhibitor31.7055100.219240Partial curve; high efficacy-4.49891.41630.9793-102.2947-2.0755-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-88.79751.59931.9578-0.4182-5.9156-12.3257-6.81250.6301-0.9357-7.8675-21.9718-39.1747-68.2733-88.7975QC'd by SIGMAInhibitor28.2576108.402740Partial curve; high efficacy-4.54891.24750.9984
Inactive0-4.44891.53860.9285-23.7863140 0 0 0 0 0 0 0 0 0 0 0 0 0 0-21.48852.58192.144-0.92281.57780.3813-0.7273-0.01780.48032.4385-0.728-9.9293-11.8247-21.4885QC'd by SIGMAInactive0-4.39891.62590.9598
Inhibitor9.333739.896721Complete curve; partial efficacy-5.02992.04370.9899-39.89670-1.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0-36.3129-0.2423-0.4463-0.29990.64780.36361.006-0.49871.2825-1.1546-7.8589-17.895-35.8398-36.3129QC'd by LightBiologicalsInhibitor11.750456.388421Partial curve; partial efficacy-4.92991.1110.9845
Inhibitor31.7055101.457340Partial curve; high efficacy-4.49891.1110.9982-102.7597-1.3024-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-82.349-1.7206-3.1014-1.0307-0.462-0.0614-0.5481-3.1286-4.6801-13.1432-23.5612-42.1146-67.192-82.349QC'd by SIGMAInhibitor25.184689.509140Partial curve; high efficacy-4.59891.37230.9943
Inactive0-4.39891.37230.9408-30.7143-1.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-27.2619-3.9038-4.25970.95220.2767-0.086-3.7725-0.0863-0.3476-4.4856-5.6587-11.4378-17.5999-27.2619QC'd by EnamineInactive0-4.39891.37230.9104
Inhibitor0.0291.537495Complete curve; high efficacy-7.69891.210.9985-95.5053-3.9679-1.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-96.9758-10.1145-26.2532-42.3865-67.4835-79.9456-90.8539-91.593-94.2489-95.4721-96.0956-96.1267-97.0582-96.9758QC'd by SIGMAInhibitor0.141694.840291Complete curve; high efficacy-6.84891.210.9987
Inhibitor70.979957.401421Partial curve; partial efficacy-4.14891.46410.9678-60.4859-3.0846-2.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0-45.8227-1.5241-1.1304-2.119-3.4583-2.7138-4.9163-1.3699-5.0741-7.7268-8.2608-10.3758-24.1789-45.8227QC'd by TCIInhibitor63.260959.370621Partial curve; partial efficacy-4.19891.82650.9826
Inhibitor31.705588.458340Partial curve; high efficacy-4.49891.24750.9907-90.0614-1.6031-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-73.0646-2.1792-0.7242-0.9217-2.0267-1.1711-1.4022-1.5555-4.0648-12.1704-19.1709-32.2561-64.0802-73.0646QC'd by SIGMAInhibitor31.705586.838540Partial curve; high efficacy-4.49891.1110.9934
Inhibitor7.09899.944883Complete curve; high efficacy-5.14891.34430.9949-102.6257-2.681-1.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-98.8687-2.2636-1.9377-0.2674-0.3864-3.2139-8.5636-4.0834-14.5383-36.543-60.2337-91.3595-96.848-98.8687QC'd by TCIInhibitor5.638199.072784Complete curve; high efficacy-5.24891.62660.998
Inhibitor14.162399.52242Partial curve; high efficacy-4.84890.70.9894-100.6417-1.1197-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-88.2822-1.4919-2.9847-0.2649-1.6478-3.8502-2.8959-7.6423-18.6375-36.1235-44.1844-53.91-71.7844-88.2822QC'd by SIGMAInhibitor17.829395.774281Complete curve; high efficacy-4.74891.210.9995
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059805
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=90%
mortality=40%
mortality=16.7%
mortality=40%
mortality=70%
mortality=36.7%
mortality=100%
mortality=100%
mortality=76.7%
mortality=50%
mortality=46.7%
mortality=83.3%
mortality=86.7%
mortality=33.3%
mortality=50%
mortality=43.3%
mortality=93.3%
mortality=76.7%
mortality=56.7%
mortality=26.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059806
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=90%
mortality=36.7%
mortality=6.7%
mortality=26.7%
mortality=63.3%
mortality=30%
mortality=100%
mortality=100%
mortality=73.3%
mortality=33.3%
mortality=30%
mortality=76.7%
mortality=80%
mortality=26.7%
mortality=43.3%
mortality=33.3%
mortality=93.3%
mortality=60%
mortality=46.7%
mortality=23.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059807
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=86.7%
mortality=33.3%
mortality=3.3%
mortality=23.3%
mortality=60%
mortality=16.7%
mortality=100%
mortality=100%
mortality=70%
mortality=16.7%
mortality=16.7%
mortality=73.3%
mortality=73.3%
mortality=20%
mortality=30%
mortality=23.3%
mortality=80%
mortality=46.7%
mortality=33.3%
mortality=23.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059808
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=23.3%
mortality=6.7%
mortality=3.3%
mortality=3.3%
mortality=33.3%
mortality=13.3%
mortality=100%
mortality=100%
mortality=36.7%
mortality=10%
mortality=16.7%
mortality=30%
mortality=56.7%
mortality=10%
mortality=23.3%
mortality=23.3%
mortality=50%
mortality=16.7%
mortality=13.3%
mortality=23.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059809
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=16.7%
mortality=23.3%
mortality=26.7%
mortality=23.3%
mortality=53.3%
mortality=6.7%
mortality=100%
mortality=100%
mortality=60%
mortality=33.3%
mortality=80%
mortality=33.3%
mortality=76.7%
mortality=26.7%
mortality=56.7%
mortality=10%
mortality=100%
mortality=23.3%
mortality=46.7%
mortality=0%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059810
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=13.3%
mortality=20%
mortality=23.3%
mortality=23.3%
mortality=50%
mortality=3.3%
mortality=100%
mortality=100%
mortality=56.7%
mortality=30%
mortality=73.3%
mortality=33.3%
mortality=63.3%
mortality=20%
mortality=53.3%
mortality=6.7%
mortality=100%
mortality=16.7%
mortality=43.3%
mortality=0%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059811
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=13.3%
mortality=13.3%
mortality=20%
mortality=16.7%
mortality=46.7%
mortality=3.3%
mortality=83.3%
mortality=100%
mortality=53.3%
mortality=26.7%
mortality=56.7%
mortality=30%
mortality=50%
mortality=20%
mortality=50%
mortality=0%
mortality=93.3%
mortality=16.7%
mortality=23.3%
mortality=0%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3059852
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=6.7%
mortality=3.3%
mortality=20%
mortality=6.7%
mortality=0%
mortality=3.3%
mortality=80%
mortality=100%
mortality=26.7%
mortality=16.7%
mortality=26.7%
mortality=23.3%
mortality=40%
mortality=20%
mortality=30%
mortality=0%
mortality=80%
mortality=0%
mortality=13.3%
mortality=0%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058074
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=100%
mortality=100%
mortality=0%
mortality=80%
mortality=100%
mortality=100%
mortality=100%
mortality=86.7%
mortality=96.7%
mortality=100%
mortality=10%
mortality=63.3%
mortality=100%
mortality=80%
mortality=100%
mortality=13.3%
mortality=83.3%
mortality=63.3%
mortality=40%
mortality=20%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058075
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=36.7%
mortality=73.3%
mortality=0%
mortality=43.3%
mortality=100%
mortality=100%
mortality=96.7%
mortality=80%
mortality=90%
mortality=96.7%
mortality=6.7%
mortality=23.3%
mortality=100%
mortality=66.7%
mortality=100%
mortality=10%
mortality=76.7%
mortality=23.3%
mortality=20%
mortality=20%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058083
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=3.3%
mortality=30%
mortality=0%
mortality=16.7%
mortality=90%
mortality=96.7%
mortality=80%
mortality=50%
mortality=73.3%
mortality=46.7%
mortality=6.7%
mortality=10%
mortality=83.3%
mortality=16.7%
mortality=83.3%
mortality=3.3%
mortality=53.3%
mortality=0%
mortality=16.7%
mortality=3.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058084
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=93.3%
mortality=90%
mortality=13.3%
mortality=100%
mortality=100%
mortality=100%
mortality=100%
mortality=80%
mortality=100%
mortality=90%
mortality=23.3%
mortality=23.3%
mortality=100%
mortality=100%
mortality=100%
mortality=70%
mortality=76.7%
mortality=63.3%
mortality=30%
mortality=3.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058085
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=66.7%
mortality=83.3%
mortality=13.3%
mortality=93.3%
mortality=100%
mortality=100%
mortality=100%
mortality=80%
mortality=100%
mortality=66.7%
mortality=20%
mortality=16.7%
mortality=100%
mortality=100%
mortality=100%
mortality=26.7%
mortality=73.3%
mortality=53.3%
mortality=20%
mortality=3.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058086
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=26.7%
mortality=73.3%
mortality=13.3%
mortality=76.7%
mortality=100%
mortality=100%
mortality=100%
mortality=73.3%
mortality=93.3%
mortality=40%
mortality=16.7%
mortality=0%
mortality=100%
mortality=90%
mortality=93.3%
mortality=20%
mortality=73.3%
mortality=30%
mortality=16.7%
mortality=3.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058087
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=0%
mortality=16.7%
mortality=13.3%
mortality=3.3%
mortality=83.3%
mortality=100%
mortality=100%
mortality=36.7%
mortality=46.7%
mortality=20%
mortality=13.3%
mortality=0%
mortality=100%
mortality=6.7%
mortality=70%
mortality=0%
mortality=40%
mortality=6.7%
mortality=10%
mortality=3.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：N/A
External ID: P53600
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000 cells/5 ul/well in 1536-well black wall/clear bottom plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pin tool. The plates were incubated at 37 C for 16 hours. After 1 uL of LiveBLAzerTM B/G FRET substrate was added using a Flying Reagent Dispenser, the plates were incubated at room temperature for 2 hours, and fluorescence intensity was measured by an Envision plate reader. For cell viability readout that measures cytotoxicity, 4 ul/well of CellTiter-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After 30 min incubation at room temperature, the luminescence intensity in the plates was measured using a ViewLux plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).
Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000043054 uM-Replicate_1Activity at 0.0000099513 uM-Replicate_1Activity at 0.0000394398 uM-Replicate_1Activity at 0.0000922287 uM-Replicate_1Activity at 0.0002147056 uM-Replicate_1Activity at 0.0004452702 uM-Replicate_1Activity at 0.00122 uM-Replicate_1Activity at 0.00376 uM-Replicate_1Activity at 0.00955 uM-Replicate_1Activity at 0.022 uM-Replicate_1Activity at 0.049 uM-Replicate_1Activity at 0.109 uM-Replicate_1Activity at 0.249 uM-Replicate_1Activity at 0.761 uM-Replicate_1Activity at 2.332 uM-Replicate_1Activity at 5.986 uM-Replicate_1Activity at 13.53 uM-Replicate_1Activity at 30.31 uM-Replicate_1Activity at 65.96 uM-Replicate_1Activity at 171.5 uM-Replicate_1Activity at 622.7 uM-Replicate_1Activity at 1320.0 uM-Replicate_1Activity at 2952.0 uM-Replicate_1Activity at 6600.0 uM-Replicate_1Activity at 14760.0 uM-Replicate_1Activity at 33000.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive000411.68960.1156-13.79419.96613.16310.7283-0.13048.42250.8152-0.10070.800321.2177-5.098911.6896QC'd by GVKInconclusive22.349231.210810Partial curve; partial efficacy; poor fit-4.65074.95490.8311
Inactive00044.1278-1.2132-0.531.1724-13.6008-15.8488-1.6086-19.5261-1.84034.6782.76125.28040.28044.1278QC'd by SequoiaInactive0
Inactive0004-9.80083.31944.9321-4.8812-12.78760.30429.0414-8.94990.223314.08858.8057-15.4411-4.9694-9.8008QC'd by TocrisInactive0
Inactive0004-1.97565.0865-1.7855-7.44442.244-1.822215.634118.165121.11031.735-10.98693.971310.803-1.9756QC'd by MicrosourceInactive0
Inactive00046.85951.21214.5834-1.147427.33062.48186.32539.01910.214520.70491.9499-9.1091-8.70446.8595QC'd by SIGMAInactive0
Inactive0-4.80072.09370.639333.4297-12.96840 0 0 0 0 0 0 0 0 0 0 1 0 0 025.4284-14.8066-9.0853-13.581-7.588-35.7992-8.9477-21.4634-0.5226-3.92488.5216-5.58437.506325.4284QC'd by MicrosourceInactive0
Inactive0004-15.007-3.1282-9.3591-0.59167.66516.92395.64735.12210.15582.5991-1.3526-6.47-0.785-15.007QC'd by MicrosourceInactive0
Inactive000424.0896-0.8446-9.61-6.08550.45112.491311.00488.98224.16252.593115.94870.8545-5.437324.0896QC'd by VitasInactive0
Inactive0004-17.67891.269819.24249.9274-7.42686.6741.6608-11.9547-6.5433-0.12947.7321-0.9298-3.0587-17.6789QC'd by SequoiaInactive0
Inactive0004-14.1816-14.82752.70742.3606-2.2355-4.2683-14.785-4.9866-14.55780.587-5.4301-8.78443.5884-14.1816QC'd by MicrosourceInactive0-9.20073.19250.6375
Inactive0004-1.2316-19.54044.6965-1.2942-1.67070.2407-15.5972-0.1313-8.4723-7.3738-1.20892.41540.8864-1.2316QC'd by SequoiaInactive0
Inactive00041.5567-5.753613.963810.2956-0.5580-1.68249.770620.988-2.01438.1577-7.9909-2.67841.5567QC'd by VitasInactive0
Inactive0-5.00071.96730.395926.0362-2.459340 0 0 0 0 0 0 0 0 1 0 0 0 0 10.23290.7504-0.0238-13.01490.91413.2757.6-0.817-14.514333.15894.5704-6.010126.66430.2329QC'd by VitasInactive0-7.85074.95490.3764
Inactive00040.4996-11.00798.4449-5.51661.0437-5.31884.2154-11.5318-0.68280.560410.3541-10.0764-3.39490.4996QC'd by SequoiaInactive0
Inactive0004-11.29821.6112-9.15080.0988-19.993-7.174916.2891-28.8965-0.2185-13.4455-15.182-7.4087.9797-11.2982QC'd by SIGMAInactive0
Cytotoxic0.001329.371420Complete curve; partial efficacy; poor fit-8.90074.95490.6762-1.930827.4406-1.40 0 0 0 0 0 0 0 0 0 0 0 0 0 02.084327.380322.2956-1.7991-14.5009-13.0557-1.27961.8292-4.68462.1858-2.80191.152812.67842.0843QC'd by MicrosourceInactive0
Cytotoxic22.349237.143520Single point of activity-4.65074.95490.6826-37.6249-0.4814-30 0 0 0 0 0 1 0 0 0 0 0 0 0 0-35.0886-10.0183-3.78480.92698.32995.971651.8329-7.9197-7.10119.7258-3.0119-1.82540.4137-35.0886QC'd by MicrosourceCytotoxic19.918841.056720Single point of activity-4.70074.50450.7845
Inactive0004-8.20534.878-0.8843.033-7.545116.823-9.3197.52683.3384-2.1505-2.9445-18.3014-0.1048-8.2053QC'd by SpecsInconclusive25.076243.037610Single point of activity-4.60074.95490.5622
Inactive000420.76650.814812.61279.9828-12.22150.44040.7956-15.56271.1625-6.82596.0669-0.0505-1.196720.7665QC'd by Prestwick Chemical; Inc.Inconclusive22.349234.562510Single point of activity-4.65074.0950.9286
Inconclusive8.897437.738210Single point of activity-5.05073.1320.718338.15130.413130 0 0 0 0 0 0 0 0 0 0 0 0 0 1-5.95941.40094.89037.6788-4.8095-4.8507-6.912-0.4163-7.58221.59434.88844.768442.6535-5.9594QC'd by MicrosourceInactive0
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：NCGC 靶标：
External ID: DSHEA-v1-PXR-antagonist-CTF
Protocol: For PXR luciferase reporter gene assays, we used hPXR-LucHepG2cells provided by Dr. Taosheng Chen (Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital). Cells were cultured in EMEM supplemented with 10% fetal bovine serum, 100U/mL penicillin and 100ug/mL streptomycin, and 500ug/mL of geneticin.

PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007) [1]
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; hPXR-LucHepG2; white solid-bottom Greiner plate.
2; Incubation; 5h; 37C, 95% humidity, 5% CO2
3; Compounds and control; 23 nL; Kalypsis pintool (Wako USA).
4; Reagent; 1uL; rifampicin (RIF) in the antagonist mode.
5; Incubation; 24 hr; 37C, 5% CO2.
6; Reagent; 1 uL; CellTiter-Fluor detection reagent.
7; Incubation; 1 hr; 37C, 5% CO2.
8; Read; Fluorescence; ViewLux plate reader.
9; Reagent; 4 uL; ONE-Glo Luciferase detection reagent.
10; Incubation; 30 min; room temperature.
11; Read; Luminescence; ViewLux plate reader.

NOTES (numbers refer to Sequence numbers above)
1. Briefly, 5uL of hPXR-LucHepG2 cells in phenol red-free DMEM containing 5% charcoal-stripped FBS, 1 mM sodium pyruvate (Invitrogen), 2 mM L-glutamine (Invitrogen), and 100 U/mL penicillin and 100ug/mL streptomycin were dispensed using a BioRAPTR FRD at 4 x 105cells/mL (2000cells/well) in tissue culture-treated 1536-well white assay plates (GreinerBio-One).
2. Plates were incubated for 5h at 37C, 95% humidity, and 5% CO2 to allow for cell attachment.
3. Compounds (final concentration for most substances ranged from 15.6 nM to 45.9uM), positive SPA70 (final concentration range of 2.8 nM to 92uM for the antagonist mode), and cytotoxicity control tetraoctyl ammonium bromide (final concentration of 92uM) were transferred (23 nL) via pintool (Wako Automation).
4-5. After compound transfer, plates were dispensed with 1uL of RIF (final concentration of 2uM) in the antagonist mode, using a BioRAPTR FRD and incubated for 24 h at 37C and 5% CO2.
6-8. Following incubation, 1uL of CellTiter-Fluor (Promega, Madison, Wisconsin) was added using a BioRAPTR FRD, after which all plates were incubated (37C/ 5% CO2) for1 h and then measured for fluorescence intensity (Ex/Em= 405/540 nm) on a ViewLux plate reader to determine cell viability.
9-11. Directly after this fluorescence reading, 4uL of ONE-Glo Luciferasere agent (Promega) was added to each well using the BioRAPTR FRD, followed by a 30 min incubation (RT) and read for luminescence intensity on a ViewLux detector.

REFERENCES:
[1] Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.
[2] Lin W, Wu J, Dong H, Bouck D, Zeng FY, Chen T. Cyclin-dependent kinase 2 negatively regulates human pregnane X receptor-mediated CYP3A4 gene expression in HepG2 liver carcinoma cells. J Biol Chem. 2008 Nov 7;283(45):30650-7. doi: 10.1074/jbc.M806132200. Epub 2008 Sep 9. PMID: 18784074; PMCID: PMC2662154.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent antagonists are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.
PhenotypePotencyEfficacyAnalysis CommentActivity_ScoreCurve_DescriptionFit_LogAC50Fit_HillSlopeFit_R2Fit_InfiniteActivityFit_ZeroActivityFit_CurveClassExcluded_PointsMax_ResponseActivity at 0.0003880000 uMActivity at 0.00117 uMActivity at 0.00224 uMActivity at 0.00351 uMActivity at 0.00793 uMActivity at 0.011 uMActivity at 0.029 uMActivity at 0.045 uMActivity at 0.095 uMActivity at 0.189 uMActivity at 0.308 uMActivity at 0.821 uMActivity at 1.503 uMActivity at 2.601 uMActivity at 4.999 uMActivity at 8.318 uMActivity at 21.96 uMActivity at 40.04 uMActivity at 68.25 uMActivity at 121.3 uMActivity at 242.9 uMActivity at 565.0 uMActivity at 1133.4 uMActivity at 2258.3 uMActivity at 4077.1 uMActivity at 4590.0 uMCompound QC
Inhibitor10.153140.755621Partial curve; partial efficacy-4.99340.40.7519-22.755618-2.20 0 0 0 0 0 0 0 0 0 0 0-18.96314.228615.423221.78321.990312.7098.251211.76180.02953.02123.5483.2806-18.963QC'd by NCI-NPB
Inhibitor70.794641.186310Single point of activity-4.153.06540.7616-40.68630.5-30 0 0 0 0 0 0 0 0 0 0 0-30.5719-5.82211.70573.85692.3906-3.0434-5.1259-0.0204-4.50967.67922.2068-0.8314-30.5719QC'd by SigmaAldrich
Inhibitor20.258137.67710Partial curve; partial efficacy; poor fit-4.69340.60.8367-32.1775.5-2.40 0 0 0 0 0 0 0 0 0 0 0-23.48087.31197.43618.07377.8115-1.654-1.67136.0557-3.6601-2.9743-2.3177-14.0308-23.4808QC'd by NCI-NPB
Inhibitor16.091637.601210Partial curve; partial efficacy; poor fit-4.79341.13410.8452-30.60127-2.40 0 0 0 0 0 0 0 0 0 0 0-24.2519.691212.09586.967813.07042.3816-4.34997.21867.4852.3057-3.9474-15.5947-24.251QC'd by NCI-NPB
Inactive0-5.54.95490.59534.5-6.942940 0 0 0 0 0 0 0 0 0 0 05.5505-12.581-3.6735-0.3298-5.7361-15.7857-1.8915-7.6677-3.58716.49081.87073.07685.5505QC'd by NIEHS
Inactive0-5.34.95490.51875.50.001740 0 0 0 0 0 0 0 0 0 0 03.4570.4546-1.44463.17460.2283-1.07621.529-0.8791-2.08193.819910.29192.23513.457QC'd by Labotest
Inactive000414.77677.975815.1119.93217.842411.36965.53624.83674.11242.91079.735117.294514.7767QC'd by Microsource
Inactive00047.48485.14659.28654.05173.33396.02881.82297.78417.71411.52646.27186.01687.4848QC'd by SigmaAldrich
Inactive0-4.44.95490.4225-2.299911.540 0 0 0 0 0 0 0 0 0 0 0-0.249911.032112.73438.29587.7656.439510.40716.53437.858915.144413.27616.7991-0.2499QC'd by FLUKA
Inactive00044.71299.82915.22989.11547.79320.69023.11126.00811.17723.21623.76586.64644.7129QC'd by Timtec
Inactive0-5.21.34430.52729-4.545640 0 0 0 0 0 0 0 0 0 0 08.55970.32651.3817-2.9939-6.7498-13.3714-9.4912-0.51632.79663.1192-0.47189.56148.5597QC'd by ASDI
Inactive0004-3.5795-4.3598-0.5776-3.2591-6.8076-5.0883-8.613-3.3668-6.4244-6.5159-4.2276-4.6923-3.5795QC'd by SigmaAldrich
Inactive0004-13.4251-8.7965-1.2528-9.2469-7.9021-3.3764-1.4523-13.4156-8.74672.7588-1.4294-13.8991-13.4251QC'd by Enamine
Inactive0004-9.8167-11.8528-7.2424-12.0513-7.4969-8.9732-12.2154-12.0728-9.5269-6.1546-3.8393-4.0575-9.8167QC'd by Enamine
Inactive0-51.92820.56798-1.469940 0 0 0 0 0 0 0 0 0 0 06.0779-0.0024-0.20133.1935-0.4054-9.5582-2.4938-2.18322.51884.45953.186311.92486.0779QC'd by Enamine
Inactive0-5.354.95490.76345.5-5.365240 0 0 0 0 0 0 0 0 0 0 06.0484-8.1291-5.3769-2.77281.7572-8.221-7.0739-5.55873.9782.57455.20226.39186.0484QC'd by SIGMA
Inactive0-4.451.10.5944321.51440 0 0 0 0 0 0 0 0 0 0 19.85350.7672-4.57174.81875.40172.6732-2.94765.81258.301312.52973.147124.82849.8535QC'd by SIGMA
Inactive0-5.350.60.65698.5-6.764740 0 0 0 0 0 0 0 0 0 0 04.5331-5.4295-8.5539-2.72830.1802-7.8806-0.2857-2.14165.38450.02812.39559.85114.5331QC'd by LightBiologicals
Inactive0004-5.3594-8.871-12.8425-6.6113-4.5224-10.2103-10.3208-6.0527-14.4677-12.9358-16.9058-11.3122-5.3594QC'd by SIGMA
Inactive0-4.351.13410.555112-1.306940 0 0 0 0 0 0 0 0 0 0 08.9371-6.0891-1.9072-0.54095.0417-4.9288-1.0154-0.45852.45211.48640.16.07468.9371QC'd by SIGMA
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：N/A
External ID: P53MS958
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000cells/3ul/well in 1536-well black-clear bottom plates. After the assay plates were incubated at 37 C, 5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate. Following compound addition, 3 uL of rat liver microsomes (Molecular Toxicology, Boone, NC) at final concentration of 0.5 mg/mL and 1uL of B-Nicotinamide adenine dinucleotide 2'-phosphate (NADPH) at final concentration of 0.5 mg/mL were transferred to the assay plate. The plates were incubated at 37 C for 16 hours. 1 uL of LiveBLAzer detection mixture was added to each well and the plates were incubated at room temperature in the dark for 2 h. Fluorescence intensity at 460 and 530 nm emission and 405 nm excitation were measured by an Envision plate reader. For cell viability readout that measures cytotoxicity, 4 ul/well of CellTiter-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After 30 min incubation at room temperature, the luminescence intensity in the plates was measured using a ViewLux plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000043235 uM-Replicate_1Activity at 0.0000098296 uM-Replicate_1Activity at 0.0000380988 uM-Replicate_1Activity at 0.0000933477 uM-Replicate_1Activity at 0.0002146311 uM-Replicate_1Activity at 0.0004426192 uM-Replicate_1Activity at 0.00122 uM-Replicate_1Activity at 0.00372 uM-Replicate_1Activity at 0.00957 uM-Replicate_1Activity at 0.022 uM-Replicate_1Activity at 0.049 uM-Replicate_1Activity at 0.109 uM-Replicate_1Activity at 0.249 uM-Replicate_1Activity at 0.768 uM-Replicate_1Activity at 2.332 uM-Replicate_1Activity at 5.986 uM-Replicate_1Activity at 13.53 uM-Replicate_1Activity at 30.31 uM-Replicate_1Activity at 65.96 uM-Replicate_1Activity at 171.5 uM-Replicate_1Activity at 622.7 uM-Replicate_1Activity at 1320.0 uM-Replicate_1Activity at 2952.0 uM-Replicate_1Activity at 6600.0 uM-Replicate_1Activity at 14760.0 uM-Replicate_1Activity at 33000.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive000415.4129-0.3878-0.18645.37348.8557-0.29272.5035-10.205-0.2227.988-2.2891.52765.497915.4129QC'd by ACCInactive0
Inactive0-9.30074.95490.81131-17.707840 0 0 0 0 0 0 0 0 0 0 0 0 0 01.0149-13.08993.2756-1.32141.18321.8535-0.3978-0.4282.5506-0.24571.49181.68870.55861.0149QC'd by ACCInactive0
Inactive00040.0279-7.8342-1.89942.16960.5638-6.7392.6266-0.50970.73195.3764-7.7238-0.06747.02780.0279QC'd by ACCInactive0
Inactive00041.38786.287211.3346-1.35856.9465-2.58585.0519-2.5689.0021.6411-1.72927.00831.07741.3878QC'd by ACCInactive0-5.45072.40640.4602
Inactive0004-6.0549-14.8117-16.0755-3.9155-14.9771-10.937-32.5334-11.9531.4447-12.5843-18.1191-11.5121-10.2319-6.0549QC'd by RTIInactive0
Inactive0004-22.5649-3.3758-16.2168-4.5428-4.51510.1292-2.6754-23.201-8.3262-3.0518-1.1305-3.6383-2.6115-22.5649QC'd by RTIInactive0-8.59910.80.691
Inactive0004-0.2302-3.0733-11.95531.9394-0.062-0.7676-9.0695-1.09531.199-3.6509-10.3544-18.6262-9.6473-0.2302QC'd by RTIInactive0-4.20294.95490.345
Inactive0004-31.97-9.3562-1.8629-4.3936-8.3595-10.443-39.3827-2.50720.54372.3156-5.5145-4.9746-4.5578-31.97QC'd by RTIInactive0
Cytotoxic48.936540.016120Single point of activity-4.31044.95490.9076-41.0161-1-30 0 0 0 0 0 0 0 0 0 0 0 0 0 10.8752-0.1555-0.1471-0.86110.5088-1.62211.8567-5.5667-4.26740.6449-1.1659-1.471-37.97790.8752QC'd by RTIInactive0
Inactive0-4.4812.25260.6231-17.4881-0.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-14.1568-8.0428-0.62356.2346-0.9991-1.44871.2877-1.82882.3924-2.4336-0.4068-0.0819-10.8685-14.1568QC'd by RTIInactive0
Inactive0-4.15464.95490.3365-27.53820.41540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-21.24640.0979-1.09382.89261.68642.0417-11.5049-1.00074.87532.0771-10.214919.6036-0.4282-21.2464QC'd by RTIInactive0-4.35463.92950.4572
Cytotoxic1.909462.99420Single point of activity-5.71914.95490.8427-65.284-2.29-30 0 0 0 0 0 0 0 0 0 0 1 1 1 121.2448-4.4527-11.9693-0.7569-1.67770.0603-12.88981.4183.8556-64.004-3.125819.149730.660221.2448QC'd by RTIInconclusive26.970339.101610Partial curve; partial efficacy-4.56912.40640.8048
Inactive0-5.73594.95490.4398-11.70950.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-18.5079-13.1487-1.13453.01137.6647-1.76074.95091.42740.7821-7.5706-10.5531-11.2568-1.1121-18.5079QC'd by RTIInactive0-5.13593.990.4729
Inactive0-4.91744.95490.4007150.513840 0 0 0 0 0 0 0 0 0 0 0 0 0 1-8.2124-6.4957-1.34376.24526.8209-1.5109-0.187612.48363.7645-4.0819-5.983812.929113.901-8.2124QC'd by RTIInactive0
Inactive0004-4.309910.7843-0.2327-5.32226.8375-6.64633.82231.011417.173-2.68034.8346-1.5527-1.3315-4.3099QC'd by RTIInactive0
Inactive0-4.78644.95490.4643-0.5-6.943640 0 0 0 0 0 0 0 0 0 0 0 0 0 0-2.3412-9.0513-3.5748-2.3634-8.2237-8.0106-6.3527-9.1377-10.7863-6.9009-9.556-4.63561.3663-2.3412QC'd by RTIInactive0
Inactive00043.8948-9.18-4.528-7.8262-5.28180.1213-2.8514-5.27810.14171.4481-10.28080.21445.40843.8948QC'd by RTIInactive0-4.27824.0450.5133
Inactive00040.9309-0.3627-0.7959-0.29194.6133-6.45136.07670.37295.22822.4365-0.3736-6.44071.19840.9309QC'd by RTIInactive0
Inactive00044.6175-2.446-2.97794.96498.591-3.7225-1.29327.6265.56985.46650.618212.56510.39614.6175QC'd by RTIInactive0
Inactive00041.16141.11370.8635-2.0253-1.3109-1.0103-7.7297-0.07730.3904-0.9231-0.2649-8.99091.4551.1614QC'd by RTIInactive0
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：NCGC 靶标：
External ID: DSHEA-v1-PXR-antagonist-ONEGlo
Protocol: For PXR luciferase reporter gene assays, we used hPXR-LucHepG2cells provided by Dr. Taosheng Chen (Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital). Cells were cultured in EMEM supplemented with 10% fetal bovine serum, 100U/mL penicillin and 100ug/mL streptomycin, and 500ug/mL of geneticin.

PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007) [1]
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; hPXR-LucHepG2; white solid-bottom Greiner plate.
2; Incubation; 5h; 37C, 95% humidity, 5% CO2
3; Compounds and control; 23 nL; Kalypsis pintool (Wako USA).
4; Reagent; 1uL; rifampicin (RIF) in the antagonist mode.
5; Incubation; 24 hr; 37C, 5% CO2.
6; Reagent; 1 uL; CellTiter-Fluor detection reagent.
7; Incubation; 1 hr; 37C, 5% CO2.
8; Read; Fluorescence; ViewLux plate reader.
9; Reagent; 4 uL; ONE-Glo Luciferase detection reagent.
10; Incubation; 30 min; room temperature.
11; Read; Luminescence; ViewLux plate reader.

NOTES (numbers refer to Sequence numbers above)
1. Briefly, 5uL of hPXR-LucHepG2 cells in phenol red-free DMEM containing 5% charcoal-stripped FBS, 1 mM sodium pyruvate (Invitrogen), 2 mM L-glutamine (Invitrogen), and 100 U/mL penicillin and 100ug/mL streptomycin were dispensed using a BioRAPTR FRD at 4 x 105cells/mL (2000cells/well) in tissue culture-treated 1536-well white assay plates (GreinerBio-One).
2. Plates were incubated for 5h at 37C, 95% humidity, and 5% CO2 to allow for cell attachment.
3. Compounds (final concentration for most substances ranged from 15.6 nM to 45.9uM), positive SPA70 (final concentration range of 2.8 nM to 92uM for the antagonist mode), and cytotoxicity control tetraoctyl ammonium bromide (final concentration of 92uM) were transferred (23 nL) via pintool (Wako Automation).
4-5. After compound transfer, plates were dispensed with 1uL of RIF (final concentration of 2uM) in the antagonist mode, using a BioRAPTR FRD and incubated for 24 h at 37C and 5% CO2.
6-8. Following incubation, 1uL of CellTiter-Fluor (Promega, Madison, Wisconsin) was added using a BioRAPTR FRD, after which all plates were incubated (37C/ 5% CO2) for1 h and then measured for fluorescence intensity (Ex/Em= 405/540 nm) on a ViewLux plate reader to determine cell viability.
9-11. Directly after this fluorescence reading, 4uL of ONE-Glo Luciferasere agent (Promega) was added to each well using the BioRAPTR FRD, followed by a 30 min incubation (RT) and read for luminescence intensity on a ViewLux detector.

REFERENCES:
[1] Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.
[2] Lin W, Wu J, Dong H, Bouck D, Zeng FY, Chen T. Cyclin-dependent kinase 2 negatively regulates human pregnane X receptor-mediated CYP3A4 gene expression in HepG2 liver carcinoma cells. J Biol Chem. 2008 Nov 7;283(45):30650-7. doi: 10.1074/jbc.M806132200. Epub 2008 Sep 9. PMID: 18784074; PMCID: PMC2662154.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent antagonists are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.
PhenotypePotencyEfficacyAnalysis CommentActivity_ScoreCurve_DescriptionFit_LogAC50Fit_HillSlopeFit_R2Fit_InfiniteActivityFit_ZeroActivityFit_CurveClassExcluded_PointsMax_ResponseActivity at 0.0003880000 uMActivity at 0.00117 uMActivity at 0.00224 uMActivity at 0.00351 uMActivity at 0.00793 uMActivity at 0.011 uMActivity at 0.029 uMActivity at 0.045 uMActivity at 0.095 uMActivity at 0.189 uMActivity at 0.308 uMActivity at 0.821 uMActivity at 1.503 uMActivity at 2.601 uMActivity at 4.999 uMActivity at 8.318 uMActivity at 21.96 uMActivity at 40.04 uMActivity at 68.25 uMActivity at 121.3 uMActivity at 242.9 uMActivity at 565.0 uMActivity at 1133.4 uMActivity at 2258.3 uMActivity at 4077.1 uMActivity at 4590.0 uMCompound QC
Inhibitor0.064134.705122Complete curve; partial efficacy-7.19340.80.8198-15.205119.5-1.20 0 0 0 0 0 0 0 0 0 0 0-18.427412.341830.693411.06878.702711.1596-4.0097-0.7424-17.7591-18.9041-6.35-11.9997-18.4274QC'd by NCI-NPB
Inhibitor0.057143.182922Complete curve; partial efficacy-7.24340.30.8029-17.182926-1.20 0 0 0 0 0 0 0 0 0 0 11.79619.343712.079420.15979.87981.19632.351-1.4583-2.3569-9.52431.5791-17.65241.796QC'd by NCI-NPB
Inhibitor1044.889521Partial curve; partial efficacy-50.50.7545-32.389512.5-2.20 0 0 0 0 0 0 0 0 0 0 0-24.45936.37118.740215.923510.6417-2.33847.0423-0.518-9.6117-3.1015-13.119-5.0111-24.4593QC'd by Specs
Inhibitor25.1189202.453110Single point of activity-4.64.95490.8549-206.4531-4-30 0 0 0 0 0 0 0 0 1 0 0-157.118-4.9883-9.5737-8.2214-6.9034-18.4403-0.8015-24.8599-8.40283.7254107.134129.6841-157.118QC'd by Analyticon
Inhibitor5.011944.96610Partial curve; partial efficacy; poor fit-5.30.40.7248-41.4663.5-2.40 0 0 0 0 0 0 0 0 0 0 0-23.2895.976-6.5685-4.0459-5.1171-3.6133-8.2625-11.6513-11.3707-17.7211-9.4112-34.555-23.289QC'd by Analyticon
Inhibitor10Single point of activity00-3-31.2598-4.64091.1143-7.1165-26.93820.15-13.91455.77672.71096.231732.3237-10.1053-31.2598QC'd by SIGMA
Inhibitor57.095176.982710Single point of activity-4.24344.95490.8136-167.97549.0073-30 0 0 1 0 0 0 1 0 0 0 0-125.3564-2.5428-0.74036.0074-119.4048-11.1656-3.8852-1.9563-143.01776.318137.620550.1208-125.3564QC'd by NCI-NPB
Inhibitor28.615381.180810Partial curve; partial efficacy; poor fit-4.54342.72020.7315-71.96919.2117-2.40 0 0 0 0 0 0 0 1 0 0 0-65.0709-9.34540.0654-8.67176.944226.239712.80327.63739.597675.75736.8623-21.7124-65.0709QC'd by NCI-NPB
Inhibitor28.6153146.918310Single point of activity-4.54344.95490.9263-140.53826.3801-30 0 0 0 0 0 0 0 0 1 1 0-138.6637-0.54878.3171-2.0665.2057-1.8734-6.119911.73982.179639.669148.4234165.9679-138.6637QC'd by NCI-NPB
Inhibitor10Single point of activity00-3-30.74153.15832.3786-4.6143-4.83942.05472.0009-1.0351-6.02710.6182-19.358410.4489-30.7415QC'd by Analyticon
Inhibitor6.309658.840410Partial curve; partial efficacy; poor fit-5.20.60.417-65.9909-7.1505-2.40 0 0 0 0 0 0 0 0 0 0 1-28.9537-10.278-7.0923-12.3469-20.4971-17.6764-24.1328-4.8477-2.6254-57.8867-28.7749-43.6104-28.9537QC'd by Adooq
Inhibitor7.943335.709610Partial curve; partial efficacy; poor fit-5.11.62660.6292-32.20963.5-2.40 0 0 0 0 0 0 1 0 0 0 0-31.2215-8.6776-0.010226.2164.2017-7.6517-3.874711.94249.9824-11.8036-23.4099-21.0046-31.2215QC'd by MedChem Express
Inhibitor3548.1339245.146910Single point of activity-2.454.95490.8456-238.64696.5-30 0 0 0 0 0 0 0 0 0 0 0-189.2328-10.2316-11.668-5.7125-6.9939-6.83584.6961-0.7482-3.938510.139967.82411.1988-189.2328QC'd by SIGMA
Inhibitor3548.133962.154810Single point of activity-2.454.0950.6256-60.15482-30 0 0 0 0 0 0 0 0 0 0 0-44.97659.0235-3.711.40378.8489-20.5128-6.788510.687512.245816.8535-8.1934-5.3762-44.9765QC'd by Spectrum Chemical
Inhibitor3548.1339224.207110Single point of activity-2.454.95490.908-226.7071-2.5-30 0 0 0 0 0 0 0 0 0 0 0-188.92260.6552-3.0475-20.07884.3432-7.7208-4.391-10.9476-14.7305-15.72889.415518.4273-188.9226QC'd by Spectrum Chemical
Inactive0004-11.6855-10.3618-6.7493-13.8491-4.0803-8.693.1376-3.5124-6.64858.867923.3566-19.7661-11.6855QC'd by NIEHS
Inactive0-4.454.95490.59135.6731-7.278340 0 0 0 0 0 0 0 0 0 0 027.36422.8347-4.98130.3609-23.9819-6.2913-0.0932-3.8252-15.0975-15.0152-1.0423-10.058427.3642QC'd by NIEHS
Inactive0-5.251.3310.8583-16.27280.540 0 0 0 0 0 0 0 0 0 0 0-15.2273-2.78552.24051.2511-0.30423.2449-5.3421-1.1406-2.134-11.0911-10.1778-14.1452-15.2273QC'd by Microsource
Inactive0-74.95490.4875-12.02527.540 0 0 0 0 0 0 0 0 0 0 0-17.94165.45699.45630.9594-16.173-11.6471-23.6404-23.7713.0401-13.6573-3.3944-2.453-17.9416QC'd by SigmaAldrich
Inactive0-5.22.40640.526320.5918-9.057440 0 0 0 0 0 0 0 0 1 0 1-20.2572.5975-10.44924.0575-21.7145-4.1317-16.8048-9.6264-16.01219.3402-20.985518.4895-20.257QC'd by FLUKA
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: P53MS482
Protocol: Please refer to other AIDs 1963578, 1963580, 720687, 720685, 720678 and 720681 for detailed assay protocols.
Comment: This summary is written for the purposes of summarizing the compound activities from the project combining the results from both the p53 with rat microsomes agonist mode assay (AID 1963578), cell viability counter screen (AID 1963580), and auto fluorescence counter screens (AID 720687, 720685, 720678, and 720681). For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Potency and efficacy were used for determining relative score. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 5 and 30 determined by phenotype.

Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).
Activity SummaryRatio ActivityRatio Potency (uM)Ratio Efficacy (%)530 nm Activity530 nm Potency (uM)530 nm Efficacy (%)460 nm Activity460 nm Potency (uM)460 nm Efficacy (%)Viability ActivityViability Potency (uM)Viability Efficacy (%)Blue (460 nm) auto fluorescence outcomeSample Source
inactiveinactive0inactive0inactive0active antagonist37.95478669-56.89862383inactiveRohm and Haas
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactivePfaltz-Bauer
inactiveinactive0inactive0inactive0inactive0inactiveRadian International
inactiveinactive0inactive0inactive0inconclusive antagonistinactiveSpectrum Chemical
inactiveinactive0inconclusive agonistinactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveSigmaAldrich
inactiveinactive0inactive0inactive0inactive0inactiveBattelle Northwest
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inconclusive agonistinactive0inactiveSIGMA
inactiveinactive0inactive0inactive0active antagonist11.47389904-137.559426inactiveTCI
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inconclusiveinactiveSigmaAldrich
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
inactiveinactive0inactive0inactive0inactive0inactiveShanghai Xingling
inactiveinactive0inactive0inactive0inactive0inactiveSIGMA
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: P53344
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000 cells/5 ul/well in 1536-well black wall/clear bottom plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pin tool. The plates were incubated at 37 C for 16 hours. After 1 uL of LiveBLAzerTM B/G FRET substrate was added using a Flying Reagent Dispenser, the plates were incubated at room temperature for 2 hours, and fluorescence intensity was measured by an Envision plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000043054 uM-Replicate_1W530-Activity at 0.0000099513 uM-Replicate_1W530-Activity at 0.0000394398 uM-Replicate_1W530-Activity at 0.0000922287 uM-Replicate_1W530-Activity at 0.0002147056 uM-Replicate_1W530-Activity at 0.0004452702 uM-Replicate_1W530-Activity at 0.00122 uM-Replicate_1W530-Activity at 0.00376 uM-Replicate_1W530-Activity at 0.00955 uM-Replicate_1W530-Activity at 0.022 uM-Replicate_1W530-Activity at 0.049 uM-Replicate_1W530-Activity at 0.109 uM-Replicate_1W530-Activity at 0.249 uM-Replicate_1W530-Activity at 0.761 uM-Replicate_1W530-Activity at 2.332 uM-Replicate_1W530-Activity at 5.986 uM-Replicate_1W530-Activity at 13.53 uM-Replicate_1W530-Activity at 30.31 uM-Replicate_1W530-Activity at 65.96 uM-Replicate_1W530-Activity at 171.5 uM-Replicate_1W530-Activity at 622.7 uM-Replicate_1W530-Activity at 1320.0 uM-Replicate_1W530-Activity at 2952.0 uM-Replicate_1W530-Activity at 6600.0 uM-Replicate_1W530-Activity at 14760.0 uM-Replicate_1W530-Activity at 33000.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10004-2.7054-0.742917.6324-5.7098-2.4442-8.8689-8.44923.85664.8951.316-4.2342-2.2173-1.3067-2.705410004-0.008
Inactive10004-9.2163-14.98060.5352-3.1889-1.87493.657-6.40320.83436.099515.97381.8503-6.6623-7.3549-9.2163100040.5551
Inconclusive15.82281.873510Partial curve; high efficacy-4.80071.46410.942883.86851.9952.11 0 0 0 0 0 0 0 0 0 0 0 0 0 063.7671-25.2350.72594.9823.8964-6.011-7.50423.0243-0.36318.58029.552814.338143.879163.767110-5.15071.41630.6697-11.5276040 0 0 0 0 0 0 0 0 0 0 0 0 0 0-9.41
Inactive10004-7.60360.157-0.8011-9.9636-13.0521-10.3016-8.2965-19.3101-11.1767-1.8658-10.3506-0.2558-4.7484-7.6036100040.7786
Inactive10004-1.25980.187213.2885.11046.52950.1337-12.0409-9.16955.1910.756-5.7729-4.064311.1384-1.2598100040.0274
Inactive10-4.79910.60.5308-18.20022.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-12.66682.13790.73361.997911.88191.0068-5.4624-1.91134.135-9.1428-3.5388-7.7512-8.3149-12.6668100042.1474
Inactive100040.120.6216.73751.29862.96138.4418-20.9196-8.36372.5119-0.9643-3.05170.98720.45280.12100040.1505
Inactive10004-3.34154.8601-0.05933.13132.492711.5913-1.4902-13.7451.9094-3.61140.17755.8982-1.925-3.3415100040.1916
Inactive100044.68764.03720.43261.7117-5.36330.01244.09393.29011.8675-5.35829.301-3.3996-6.65394.687610004-0.8649
Inactive1000414.45021.1662-13.4728-0.06892.7591-5.585-15.2304-11.60378.2866-5.55088.036-4.6022-4.845814.450210004-3.7942
Inactive10-4.60461.1110.576731.0459-6.10640 0 0 0 0 0 0 0 0 0 0 0 0 0 026.6548-7.6451-2.6127-0.4371-10.6818-11.93260.5693-21.22510.609-17.09791.011613.89869.803426.654810004-1.0538
Inconclusive15.166545.683610Partial curve; partial efficacy-4.81910.60.775941.0698-4.61382.20 0 0 0 0 0 0 0 0 0 0 0 0 0 032.1055-2.8274-2.73911.8943-2.4675-16.4634-3.3416-2.31647.09830.338415.525617.156218.43332.1055100040.1046
Inactive10-4.68594.50450.56518-4.235840 0 0 0 0 0 0 0 0 0 0 0 0 0 15.1259-0.5226-4.0178-6.8476-0.1323-11.918-14.7798-1.343-0.6951-0.0477-3.8234-0.157915.36455.125910004-0.8015
Inactive10004-2.57192.1271-15.6379-9.9458-0.0566-1.3009-10.3345-4.73090.7930.4322-6.21176.0155-0.1149-2.571910004-0.2737
Inactive10-4.429110.3508160.584740 0 0 0 0 0 0 0 0 0 0 0 0 0 014.03072.8758-1.4333-4.09618.1324-0.1788-1.8365-3.40460.96875.33925.74960.63436.788614.030710004-0.3011
Inactive10-5.88644.95490.460410-0.303340 0 0 0 0 0 0 0 0 0 0 0 0 0 014.81111.65651.78890.1435-7.595-1.069210.26810.1065-11.50277.37014.69215.95186.487814.811110004-6.6938
Inactive1000412.70575.94743.12190.9114-1.934610.27262.0269-12.6992-5.01885.3788-5.1369-2.868815.767612.705710004-1.5792
Inactive100048.0685-3.4653-4.85211.49384.676215.0539-6.5066-14.57680.9838-2.93245.02795.50265.54988.068510004-2.3647
Inactive100040.21273.5618-0.86484.668510.12697.869-0.11867.88796.91763.71724.3769.7145-1.76850.212710004-0.1916
Inactive1000415.68179.5665-3.95061.963.0139-1.30215.9929-15.24591.98272.56765.42287.37042.786215.681710004-3.34
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：tumor suppressor p53 [Homo sapiens]
External ID: P53MS233
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000cells/3ul/well in 1536-well black-clear bottom plates. After the assay plates were incubated at 37 C, 5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate. Following compound addition, 3 uL of human liver microsomes (XenoTech, Kansas City, KS) at final concentration of 0.5 mg/mL and 1uL of Beta-Nicotinamide adenine dinucleotide 2-phosphate (NADPH) at final concentration of 0.5 mg/mL were transferred to the assay plate. The plates were incubated at 37 C for 16 hours. 1 uL of LiveBLAzer detection mixture was added to each well and the plates were incubated at room temperature in the dark for 2 h. Fluorescence intensity at 460 and 530 nm emission and 405 nm excitation were measured by an Envision plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000042859 uM-Replicate_1W530-Activity at 0.0000098296 uM-Replicate_1W530-Activity at 0.0000389118 uM-Replicate_1W530-Activity at 0.0000921325 uM-Replicate_1W530-Activity at 0.0002143310 uM-Replicate_1W530-Activity at 0.0004423865 uM-Replicate_1W530-Activity at 0.00121 uM-Replicate_1W530-Activity at 0.00372 uM-Replicate_1W530-Activity at 0.00955 uM-Replicate_1W530-Activity at 0.022 uM-Replicate_1W530-Activity at 0.049 uM-Replicate_1W530-Activity at 0.109 uM-Replicate_1W530-Activity at 0.249 uM-Replicate_1W530-Activity at 0.761 uM-Replicate_1W530-Activity at 2.332 uM-Replicate_1W530-Activity at 5.986 uM-Replicate_1W530-Activity at 13.53 uM-Replicate_1W530-Activity at 30.31 uM-Replicate_1W530-Activity at 65.96 uM-Replicate_1W530-Activity at 171.5 uM-Replicate_1W530-Activity at 622.7 uM-Replicate_1W530-Activity at 1320.0 uM-Replicate_1W530-Activity at 2952.0 uM-Replicate_1W530-Activity at 6600.0 uM-Replicate_1W530-Activity at 14760.0 uM-Replicate_1W530-Activity at 33000.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10-5.20073.990.3607-2.5677740 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.945810.030110.74434.3442-5.05659.97422.951914.24288.764610.73796.49832.3813-4.5519-0.945810004.0000-0.4661
Inactive10-5.65074.95490.5456-1.9439840 0 0 0 0 0 0 0 0 0 0 0 0 0 15.08469.49733.81968.4513-0.619110.36259.433713.778210.27034.69635.4408-1.6199-1.45995.084610004.00001.5918
Inactive10-5.55070.20.470118-0.201840 0 0 0 0 0 0 0 0 0 0 0 0 0 011.2543-1.00153.75646.89974.79742.8342.87626.5347.24690.758412.16298.90029.7511.254310004.0000-5.5377
Inactive100041.163-3.51611.707-1.8835-3.46991.9890.10351.2453-2.9592-3.6379-2.9446-1.8761-0.93791.16310004.00000.1358
Inconclusive1000416.859332.73635.020523.23553.332115.0249-2.90566.9949.49478.34391.2576-2.0333-2.290216.859310004.00009.1878
Inconclusive10004-2.1455-0.55639.41727.7352.03946.42493.62662.90958.6089-4.7033-4.009520.11873.2965-2.145510004.00007.8923
Inactive10004-3.66575.64289.1238-0.71545.00783.34610.6894.02219.965210.092117.6894-0.24811.5526-3.665710004.000014.7162
Inconclusive100044.2675-5.79323.71026.399110.69910.51886.8431-0.265818.58843.903414.16020.41198.98754.267510004.00006.5135
Inactive100049.866218.26245.804817.49314.15489.82548.16059.947216.279414.177417.85510.539517.09199.866210004.0000-5.4950
Inactive10004-5.329712.331.7312-5.499611.4558-3.72499.28072.31575.44163.66498.36633.099311.8517-5.329710004.0000-5.3240
Inconclusive70.04772.348410Partial curve; high efficacy; poor fit-4.15460.80.6385105.628933.28052.30 0 0 0 0 0 0 0 0 0 0 0 0 0 080.211934.473140.812939.568732.405624.682727.567430.391541.000332.340943.744858.28146.303280.211910004.0000-2.1350
Inconclusive19.093534.34910Partial curve; partial efficacy; poor fit-4.71914.95490.7411-28.10156.2475-2.40 0 0 0 0 0 0 0 0 0 0 0 0 0 11.53110.97148.54297.49310.6748-2.691-2.1743-2.26359.19559.26333.86910.8178-29.03671.53110-5.01914.95490.734118.5000-1.04734.00000 0 0 0 0 0 0 0 0 0 0 0 0 0 11.7941
Inactive10-5.33594.95490.4604141.095140 0 0 0 0 0 0 0 0 0 0 0 0 0 024.7756-3.87228.9743-3.24331.4147-5.33746.5468-1.04071.0629-0.639615.012312.85582.944224.775610004.00004.5021
Inactive100047.41038.87323.5826-6.8276-3.40045.10857.125.99217.88590.76615.2069-2.5857-2.38937.410310004.0000-2.5566
Inactive10004-1.2866-1.8663.79256.244.97715.953813.60749.92898.28548.214414.36688.1213-0.9202-1.286610004.0000-3.9577
Inconclusive1000423.99170.9944-3.96381.687221.14372.265812.972312.03323.94191.4937-3.1913.4-3.920623.991710004.00006.2522
Inactive10004-4.56660.7965-6.9681-2.20180.034-1.99810.8299-0.3127-3.4977-3.3230.25471.8446-8.8778-4.566610004.00002.4663
Inactive10-7.02153.51170.347180.303440 0 0 0 0 0 0 0 0 0 0 0 0 0 010.5722-4.18564.19643.9575-4.3305-3.43177.7017.906311.39089.358710.9552-1.394.103110.572210004.00001.0750
Inactive10004-3.64221.972216.7669-4.364-3.7771-2.02811.2212-1.9042-4.0395-1.3596-5.395-2.4515-3.7855-3.642210004.00004.9536
Inactive1000416.4401-5.27783.8363-0.299718.8033-3.88715.63613.536316.4656.73621.28493.68095.811416.440110004.00004.3898
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：N/A
External ID: P53MS837
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000cells/3ul/well in 1536-well black-clear bottom plates. After the assay plates were incubated at 37 C, 5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate. Following compound addition, 3 uL of human liver microsomes (XenoTech, Kansas City, KS) at final concentration of 0.5 mg/mL and 1uL of B-Nicotinamide adenine dinucleotide 2'-phosphate (NADPH) at final concentration of 0.5 mg/mL were transferred to the assay plate. The plates were incubated at 37 C for 16 hours. 1 uL of LiveBLAzer detection mixture was added to each well and the plates were incubated at room temperature in the dark for 2 h. Fluorescence intensity at 460 and 530 nm emission and 405 nm excitation were measured by an Envision plate reader. For cell viability readout that measures cytotoxicity, 4 ul/well of CellTiter-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After 30 min incubation at room temperature, the luminescence intensity in the plates was measured using a ViewLux plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).
Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000042859 uM-Replicate_1Activity at 0.0000098296 uM-Replicate_1Activity at 0.0000389118 uM-Replicate_1Activity at 0.0000921325 uM-Replicate_1Activity at 0.0002143310 uM-Replicate_1Activity at 0.0004423865 uM-Replicate_1Activity at 0.00121 uM-Replicate_1Activity at 0.00372 uM-Replicate_1Activity at 0.00955 uM-Replicate_1Activity at 0.022 uM-Replicate_1Activity at 0.049 uM-Replicate_1Activity at 0.109 uM-Replicate_1Activity at 0.249 uM-Replicate_1Activity at 0.761 uM-Replicate_1Activity at 2.332 uM-Replicate_1Activity at 5.986 uM-Replicate_1Activity at 13.53 uM-Replicate_1Activity at 30.31 uM-Replicate_1Activity at 65.96 uM-Replicate_1Activity at 171.5 uM-Replicate_1Activity at 622.7 uM-Replicate_1Activity at 1320.0 uM-Replicate_1Activity at 2952.0 uM-Replicate_1Activity at 6600.0 uM-Replicate_1Activity at 14760.0 uM-Replicate_1Activity at 33000.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive0004-0.81153.24171.7036-3.88633.70051.90923.46112.62383.42171.96184.5532-2.1817-2.0587-0.8115QC'd by SIGMAInactive0
Inactive00042.02641.27780.40633.132-0.96178.39740.80260.38625.08541.03870.96490.31392.19092.0264QC'd by Sigma DiscoveryCPRInactive0-6.03963.990.6227
Inactive0004-0.07830.8602-0.43130.77533.3389-7.07430.1475-4.9244-5.6061.28811.431-5.9165-1.58613.3747-0.0783QC'd by SIGMAInactive0-4.85182.12110.4048
Inactive0-8.53960.90.4382.5-17.2540 0 0 0 0 0 0 0 0 0 0 0 0 0 00.4242-11.5665-3.6679-0.6129-7.17834.78830.4184-0.157710.703511.6402-3.9345-0.5512-6.24530.4242QC'd by SIGMAInactive0-7.93964.95490.4551
Inactive0004-5.3318-1.94410.4522-8.3321.0107-0.1156-10.7826-10.8532-4.24710.20287.2076-6.6671-8.3789-5.3318QC'd by SIGMAInactive0
Inactive00040.6118-3.3835-2.5203-9.6183-0.5168-7.3565-1.9351-3.59144.7435-5.2628-2.1247-4.3417-14.53680.6118QC'd by SIGMAInactive0
Inactive0004-5.3821-1.5125-3.5484-1.106-5.2777-3.6383-5.511-10.9006-6.9604-1.92230.6192-4.5677-4.7296-8.0223QC'd by SIGMAInactive0-8.2680.30.4015
Inactive00040.87320.4702-0.8794-0.6340.6861-1.04133.7723-12.8167-6.05652.7542-1.535-7.9041-5.49780.8732QC'd by SIGMAInactive0
Inactive0-6.83964.95490.55124-4.470340 0 0 0 0 0 0 0 0 0 0 0 0 0 01.0676-1.3224-9.1419-1.1865-3.6159-5.2485-8.195310.19175.79951.09081.49983.96712.02971.0676QC'd by SIGMAInactive0-6.78964.95490.3599
Inactive0004-1.0220.210.2513-2.37471.3717-0.50383.9894-1.7888-6.79872.53691.01664.19945.5844-1.022QC'd by SIGMAInactive0-6.38964.95490.3471
Inactive0004-1.4059-3.132-7.66070.7238-4.33320.32411.33020.24797.5234-14.4771-13.01446.36361.2275-1.4059QC'd by RocheInactive0
Inactive0-4.33964.95490.3429-10.88620.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-9.07183.4287-0.5118-4.4669-2.302-2.17713.30782.8439-1.01244.2267-6.21353.9872-0.6916-9.0718QC'd by TCIInactive0
Inactive0004-0.68310.0297-0.9593-0.7386-2.2052-1.3291-4.3626-5.62091.9907011.30340.7086-3.1047-0.6831QC'd by SIGMAInactive0-5.48964.95490.3751
Inactive0-5.93961.78850.35820-3.229640 0 0 0 0 0 0 0 0 0 0 0 0 0 00.3463-2.7679-2.538-3.6541-2.975-8.1080.403-4.8358-1.7099-1.45512.2456-0.5792-0.4960.3463QC'd by SIGMAInactive0
Inactive0004-11.95511.4361-7.8259-8.6263-1.52171.5909-12.8729-11.017-6.8916-3.5531-4.5898-4.7446-6.1302-11.9551QC'd by LightBiologicalsInactive0
Inactive0004-9.9242-1.6531-3.70011.0424-7.9893.6152-5.8328-1.3701-2.0464-3.8438-5.7091-2.1285-5.1644-9.9242QC'd by SIGMAInactive0-4.33963.67720.3682
Cytotoxic40.77972.441840Partial curve; high efficacy-4.38963.92950.8982-74.5596-2.1178-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-64.8179-2.60644.2761-5.9881-1.3877-6.5057-2.59266.3601-8.70221.2883-0.5997-1.9403-18.4593-64.8179QC'd by TCICytotoxic51.337734.492820Single point of activity-4.28964.95490.8014
Inactive0004-14.5026-3.1743.642-4.3769-9.3023-7.6508-8.2832-19.8532-7.861711.7122-6.9451-14.94643.8797-14.5026QC'd by SIGMAInactive0
Inactive0004-2.2222-0.98421.4931-1.41171.1017-10.6336-4.34-12.0027-8.0387-2.805-8.872512.3039-3.6772-2.2222QC'd by SIGMAInactive0
Inactive0-7.33964.95490.52824.5-2.771840 0 0 0 0 0 0 0 0 0 0 0 0 0 01.0674-3.5855-4.2141.2009-4.39320.913.422214.0382.72535.26962.21886.31271.41211.0674QC'd by RocheInactive0-4.73964.0950.6096
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：NCGC 靶标：
External ID: DSHEA-v1-PXR-agonist-ONEGlo
Protocol: For PXR luciferase reporter gene assays, we used hPXR-LucHepG2cells provided by Dr. Taosheng Chen (Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital). Cells were cultured in EMEM supplemented with 10% fetal bovine serum, 100U/mL penicillin and 100ug/mL streptomycin, and 500ug/mL of geneticin.

PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007) [1]
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; hPXR-LucHepG2; white solid-bottom Greiner plate.
2; Incubation; 5h; 37C, 95% humidity, 5% CO2
3; Compounds and control; 23 nL; Kalypsis pintool (Wako USA).
4; Reagent; 1uL; rifampicin (RIF) in the antagonist mode.
5; Incubation; 24 hr; 37C, 5% CO2.
6; Reagent; 1 uL; CellTiter-Fluor detection reagent.
7; Incubation; 1 hr; 37C, 5% CO2.
8; Read; Fluorescence; ViewLux plate reader.
9; Reagent; 4 uL; ONE-Glo Luciferase detection reagent.
10; Incubation; 30 min; room temperature.
11; Read; Luminescence; ViewLux plate reader.

NOTES (numbers refer to Sequence numbers above)
1. Briefly, 5uL of hPXR-LucHepG2 cells in phenol red-free DMEM containing 5% charcoal-stripped FBS, 1 mM sodium pyruvate (Invitrogen), 2 mM L-glutamine (Invitrogen), and 100 U/mL penicillin and 100ug/mL streptomycin were dispensed using a BioRAPTR FRD at 4 x 105cells/mL (2000cells/well) in tissue culture-treated 1536-well white assay plates (GreinerBio-One).
2. Plates were incubated for 5h at 37C, 95% humidity, and 5% CO2 to allow for cell attachment.
3. Compounds (final concentration for most substances ranged from 15.6 nM to 45.9uM), positive control rifampicin (RIF; final concentration range of 2.8 nM to 92uM for the agonist mode), and cytotoxicity control tetraoctyl ammonium bromide (final concentration of 92uM) were transferred (23 nL) via pintool (Wako Automation).
4-5. After compound transfer, plates were dispensed with 1uL of the media in the agonist mode using a BioRAPTR FRD and incubated for 24 h at 37C and 5% CO2.
6-8. Following incubation, 1uL of CellTiter-Fluor (Promega, Madison, Wisconsin) was added using a BioRAPTR FRD, after which all plates were incubated (37C/ 5% CO2) for1 h and then measured for fluorescence intensity (Ex/Em= 405/540 nm) on a ViewLux plate reader to determine cell viability.
9-11. Directly after this fluorescence reading, 4uL of ONE-Glo Luciferasere agent (Promega) was added to each well using the BioRAPTR FRD, followed by a 30 min incubation (RT) and read for luminescence intensity on a ViewLux detector.

REFERENCES:
[1] Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.
[2] Lin W, Wu J, Dong H, Bouck D, Zeng FY, Chen T. Cyclin-dependent kinase 2 negatively regulates human pregnane X receptor-mediated CYP3A4 gene expression in HepG2 liver carcinoma cells. J Biol Chem. 2008 Nov 7;283(45):30650-7. doi: 10.1074/jbc.M806132200. Epub 2008 Sep 9. PMID: 18784074; PMCID: PMC2662154.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent agonists are ranked higher than compounds that showed apparent antagonists.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = 1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 1.2 || ratio.curve_class == 2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds also have PUBCHEM_ACTIVITY_SCORE between 1 and 39.
PhenotypePotencyEfficacyAnalysis CommentActivity_ScoreCurve_DescriptionFit_LogAC50Fit_HillSlopeFit_R2Fit_InfiniteActivityFit_ZeroActivityFit_CurveClassExcluded_PointsMax_ResponseActivity at 0.0003880000 uMActivity at 0.00117 uMActivity at 0.00224 uMActivity at 0.00351 uMActivity at 0.00793 uMActivity at 0.011 uMActivity at 0.029 uMActivity at 0.045 uMActivity at 0.095 uMActivity at 0.189 uMActivity at 0.308 uMActivity at 0.821 uMActivity at 1.503 uMActivity at 2.601 uMActivity at 4.999 uMActivity at 8.318 uMActivity at 21.96 uMActivity at 40.04 uMActivity at 68.25 uMActivity at 121.3 uMActivity at 242.9 uMActivity at 565.0 uMActivity at 1133.4 uMActivity at 2258.3 uMActivity at 4077.1 uMActivity at 4590.0 uMCompound QC
Activator14.3416104.68542Partial curve; high efficacy-4.843410.9919101.0889-3.59612.10 0 0 0 0 0 0 0 0 0 0 083.8217-5.0801-3.2987-3.4347-0.032-0.5082-3.4679-4.9059-2.01116.607233.435158.618783.8217QC'd by NCI-NPB
Activator25.5034117.202841Partial curve; high efficacy-4.59341.55790.972117.76270.55992.10 0 0 0 0 0 0 0 0 0 0 0103.3007-1.2511-2.7602-6.6167-0.0605-5.67752.2614-0.14648.643812.86419.114350.0412103.3007QC'd by NCI-NPB
Activator31.6228123.593440Partial curve; high efficacy-4.54.95490.9863122.5186-1.07482.10 0 0 0 0 0 0 0 0 0 0 0106.3529-1.8934-3.4581-3.7753-0.6018-3.758-4.229-0.9602-3.3997.09925.555816.7238106.3529QC'd by Analyticon
Activator28.183895.483440Partial curve; partial efficacy-4.551.96730.983596.32520.84182.20 0 0 0 0 0 0 0 0 0 0 072.9863-0.90180.35540.70880.1280.3466-1.38184.17771.71428.226217.96232.910672.9863QC'd by MedChem Express
Activator31.6228133.31840Partial curve; high efficacy-4.51.92820.9932132.865-0.4532.10 0 0 0 0 0 0 0 0 0 0 1-26.5067-1.345-2.46089.2529-0.3764-2.2195-0.666.200620.341762.313997.1543124.4054-26.5067QC'd by USP
Activator1.139282.369826Complete curve; partial efficacy-5.94344.95490.980679.5801-2.78971.20 0 0 0 0 0 0 0 0 0 0 1-8.8595-6.0747-3.93610.8373-3.8801-4.3545-1.7272-0.513610.874178.708390.844968.7426-8.8595QC'd by NCI-NPB
Activator2.27349.889423Complete curve; partial efficacy-5.64341.24750.958544.0109-5.87851.20 0 0 0 0 0 0 0 0 0 0 035.6087-4.4347-7.1334-8.2321-4.2161-5.6276-4.0085-4.3417.381919.996732.016651.531635.6087QC'd by NCI-NPB
Activator4.535247.623422Complete curve; partial efficacy-5.343410.97538.4365-9.18691.20 0 0 0 0 0 0 0 0 0 0 032.3303-6.888-9.4868-10.9846-13.4891-7.3468-8.7296-2.7383-1.26776.575419.047135.092932.3303QC'd by NCI-NPB
Activator16.091648.572421Partial curve; partial efficacy-4.79341.62590.96747.6766-0.89582.20 0 0 0 0 0 0 0 0 0 0 043.41312.86553.37681.2511-0.5359-5.7465-5.372-1.002-0.61711.29410.870830.007143.4131QC'd by NCI-NPB
Activator7.079533.998521Complete curve; partial efficacy-5.151.62660.860433.027-0.97141.20 0 0 0 0 0 0 0 0 0 0 036.6967-1.92390.55984.07911.538-1.549-1.5547-4.55952.667717.157325.347717.240236.6967QC'd by Microsource
Activator14.125445.012521Complete curve; partial efficacy-4.852.33320.950549.01133.99891.20 0 0 0 0 0 0 0 0 0 0 043.90152.575410.42212.13222.62136.6166-9.0E-46.93954.058112.340318.178742.030143.9015QC'd by MedChem Express
Activator11.220240.232521Partial curve; partial efficacy-4.951.41630.934335-5.23252.20 0 0 0 0 0 0 0 0 0 0 033.2046-4.1192-4.572-4.0695-3.3798-5.8283-3.6991-3.6725-6.44379.890318.689517.954533.2046QC'd by Analyticon
Activator14.125458.328721Complete curve; partial efficacy-4.852.53340.979458.89750.56881.20 0 0 0 0 0 0 0 0 0 0 054.63993.51161.77872.62132.4685-2.9488-3.0533-4.10945.3066.893821.233747.459654.6399QC'd by Bio Vision
Activator1040.410521Complete curve; partial efficacy-51.92820.993234.9051-5.50541.20 0 0 0 0 0 0 0 0 0 0 033.2856-5.0152-7.9212-4.8471-4.7554-6.2842-4.5937-3.4997-2.62783.878519.443327.128633.2856QC'd by DC Chemicals
Activator125.892542.598721Partial curve; partial efficacy-3.93.51170.976137.4259-5.17282.20 0 0 0 0 0 0 0 0 0 0 035.6074-5.598-4.4535-4.6006-3.7313-6.9471-4.1018-8.894-6.2272-3.9162-0.216711.113435.6074QC'd by VWR
Activator89.125161.805321Partial curve; partial efficacy-4.052.25260.958363.8512.04572.20 0 0 0 0 0 0 0 0 0 0 056.34353.54612.34033.8269-0.5044-2.87860.16810.48344.07334.340220.973641.969856.3435QC'd by USP
Activator44.668433.361120Partial curve; partial efficacy-4.354.95490.928130.4844-2.87672.20 0 0 0 0 0 0 0 0 0 0 033.48350.7298-3.8211-2.4723-0.4853-2.48731.9269-1.5566-7.3972-6.9654-4.191314.437833.4835QC'd by SIGMA
Activator28.183859.492320Partial curve; partial efficacy-4.552.12110.981559.2264-0.26592.20 0 0 0 0 0 0 0 0 0 0 045.1170.14330.4757-1.1368-1.91440.9583-2.3049-1.3742-0.09592.436810.915519.43245.117QC'd by Specs
Activator22.387250.321220Partial curve; partial efficacy-4.652.33320.967848.961-1.36022.20 0 0 0 0 0 0 0 0 0 0 041.6305-1.0546-0.51781.05653.204-3.1958-2.6962-3.3382-2.3942-3.633510.231422.986341.6305QC'd by NIEHS
Activator22.387266.762120Partial curve; partial efficacy-4.652.04790.966765.0924-1.66972.20 0 0 0 0 0 0 0 0 0 0 053.3263-3.567-2.19723.9071-0.7451-1.2565-1.6762-4.72480.0598-4.496616.107630.04653.3263QC'd by NIEHS
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：tumor suppressor p53 [Homo sapiens]
External ID: P53MS898
Protocol: Tox21 Assay Protocol Summary:

The p53RE-bla cells were dispensed at 4,000cells/3ul/well in 1536-well black-clear bottom plates. After the assay plates were incubated at 37 C, 5% CO2 incubator for 5 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate. Following compound addition, 3 uL of rat liver microsomes (Molecular Toxicology, Boone, NC) at final concentration of 0.5 mg/mL and 1uL of Beta-Nicotinamide adenine dinucleotide 2-phosphate (NADPH) at final concentration of 0.5 mg/mL were transferred to the assay plate. The plates were incubated at 37 C for 16 hours. 1 uL of LiveBLAzer detection mixture was added to each well and the plates were incubated at room temperature in the dark for 2 h. Fluorescence intensity at 460 and 530 nm emission and 405 nm excitation were measured by an Envision plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000043397 uM-Replicate_1W530-Activity at 0.0000099416 uM-Replicate_1W530-Activity at 0.0000388206 uM-Replicate_1W530-Activity at 0.0000933245 uM-Replicate_1W530-Activity at 0.0002146562 uM-Replicate_1W530-Activity at 0.0004427766 uM-Replicate_1W530-Activity at 0.00122 uM-Replicate_1W530-Activity at 0.00372 uM-Replicate_1W530-Activity at 0.00957 uM-Replicate_1W530-Activity at 0.022 uM-Replicate_1W530-Activity at 0.049 uM-Replicate_1W530-Activity at 0.109 uM-Replicate_1W530-Activity at 0.249 uM-Replicate_1W530-Activity at 0.768 uM-Replicate_1W530-Activity at 2.332 uM-Replicate_1W530-Activity at 5.987 uM-Replicate_1W530-Activity at 13.55 uM-Replicate_1W530-Activity at 30.33 uM-Replicate_1W530-Activity at 65.98 uM-Replicate_1W530-Activity at 172.8 uM-Replicate_1W530-Activity at 616.1 uM-Replicate_1W530-Activity at 1320.0 uM-Replicate_1W530-Activity at 2952.0 uM-Replicate_1W530-Activity at 6600.0 uM-Replicate_1W530-Activity at 14760.0 uM-Replicate_1W530-Activity at 33000.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10004-0.0766-0.0658-2.15293.9062-0.3999-1.37385.63961.2637-2.85641.76041.55167.3112-1.1534-0.076610004.0000-0.5396
Inactive10004-9.26574.0277-6.0118-0.0071-1.8112.0788-0.1063-9.81183.02231.6158-3.4131-0.3905-0.1348-9.265710004.0000-0.7395
Inconclusive17.752636.150110Partial curve; partial efficacy-4.75072.40640.95137.51.34992.20 0 0 0 0 0 0 0 0 0 0 0 0 0 030.754-1.3751.59181.76342.18881.4238-0.72522.56751.81642.88342.28283.111216.001330.75410-4.70072.40640.9040-16.0184-1.00004.00000 0 0 0 0 0 0 0 0 0 0 0 0 0 0-12.5153
Inactive10004-0.8668-1.48543.1589-1.5267-0.3498-0.9828-1.6965-4.30540.34461.0195-3.8892-0.0431-3.4971-0.866810004.00002.1550
Inactive100040.4687-0.3692-2.2383-2.0699-1.1088-1.1038-1.892-3.7217-0.3761-2.9675-7.199-1.25980.5490.468710004.0000-4.3810
Inactive100040.4126-1.2865-0.5387-2.298-1.8546-1.5264-1.5856-1.7954-2.1107-10.0252-3.0851-2.8249-1.38430.412610004.00000.0966
Inactive10-8.75291.53860.542-3.90151040 0 0 0 0 0 0 0 0 0 0 0 0 0 10.10826.8455-0.6219-1.9403-3.2657-2.4784-1.636-6.3641-2.7947-6.0758-3.8759-3.1216-2.63750.108210004.0000-1.7240
Inactive10004-2.64841.2797-2.7761-6.4353-4.779-1.4021-0.3446-1.6237-1.1309-5.3966-0.90140-0.5502-2.648410004.00004.8834
Inactive10004-0.1792-0.474-1.4694-0.8953-0.4709-0.74150.1743-4.2804-1.4515-8.5725-1.40966.8573-0.4899-0.179210004.00000.3507
Inactive10-5.2314.95490.63782.5-6.309340 0 0 0 0 0 0 0 0 0 0 0 0 0 03.5172-6.7601-8.0367-0.7524-8.9539-6.7515-6.0875-9.8411-8.2478-4.204-0.20621.74341.04493.517210004.00007.8280
Inactive10-5.25464.95490.73888-2.536240 0 0 0 0 0 0 0 0 0 0 0 0 0 011.2916-1.1337-0.9738-3.7502-3.5438-3.92812.0571-0.3539-3.0856-2.45181.10275.54624.50711.291610004.00000.2257
Inactive10-4.71910.80.3767-22.1814-240 0 0 0 0 0 0 0 0 0 0 0 0 0 1-7.9565-2.4609-4.7653-0.7909-4.3968-2.1758-2.0522-3.5012-2.3448-13.94742.318-16.8178-12.5058-7.956510004.0000-0.5576
Inactive10-5.38594.95490.609313-3.112140 0 0 0 0 0 0 0 0 0 0 0 0 0 1-0.9382-2.1013-5.1202-0.9168-6.4291-0.2473-7.5114-1.6150.7413-1.600515.74921.42750.7564-0.938210004.00003.5229
Inactive10004-2.5193-0.5943-0.7208-2.3194-2.31182.0984-4.0928-2.1388-3.1827-4.05230.0794-0.2907-0.4065-2.519310004.00002.1690
Inactive10-4.97912.72020.55856-4.095340 0 0 0 0 0 0 0 0 0 0 0 0 0 08.8855-0.6587-4.6588-0.4651-5.4882-3.2508-2.652-4.0762-6.6845-6.0914-4.67266.54320.29268.885510004.00008.4566
Inactive100040.3919-1.19260.06151.2782-3.2151-0.8299-0.6638-3.5934-2.2676-3.964912.1718-12.289-2.3960.391910-4.28643.13200.766711.50000.55584.00000 0 0 0 0 0 0 0 0 0 0 0 0 0 08.8922
Inactive100041.3115-1.013-0.5151-0.4031-1.1603-0.0285-0.1807-1.90091.5472-3.20528.574-14.1104-2.36981.311510004.00000.7374
Inactive100041.2453-0.1374-0.3605-3.4935-1.2563-2.4487-0.2616-0.72990.0304-4.47-0.75345.7775-0.09731.245310004.00001.2743
Inactive100040.0274-0.9052-3.7849-3.6459-0.6677-0.01462.1795-6.8978-0.8919-5.2845-0.8362-13.15210.1420.027410004.0000-2.5213
Inactive10004-2.4878-3.5001-2.6738-5.3379-5.5521-3.88740.4423-5.0105-3.9092-8.9672-0.5005-7.892-0.4544-2.487810004.00000.0360
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3057986
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=90%
mortality=100%
mortality=26.7%
mortality=100%
mortality=90%
mortality=86.7%
mortality=86.7%
mortality=93.3%
mortality=100%
mortality=100%
mortality=53.3%
mortality=93.3%
mortality=100%
mortality=93.3%
mortality=56.7%
mortality=6.7%
mortality=100%
mortality=100%
mortality=96.7%
mortality=60%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：NCGC 靶标：
External ID: DSHEA-v1-PXR-agonist-CTF
Protocol: For PXR luciferase reporter gene assays, we used hPXR-LucHepG2cells provided by Dr. Taosheng Chen (Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital). Cells were cultured in EMEM supplemented with 10% fetal bovine serum, 100U/mL penicillin and 100ug/mL streptomycin, and 500ug/mL of geneticin.

PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007) [1]
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; hPXR-LucHepG2; white solid-bottom Greiner plate.
2; Incubation; 5h; 37C, 95% humidity, 5% CO2
3; Compounds and control; 23 nL; Kalypsis pintool (Wako USA).
4; Reagent; 1uL; rifampicin (RIF) in the antagonist mode.
5; Incubation; 24 hr; 37C, 5% CO2.
6; Reagent; 1 uL; CellTiter-Fluor detection reagent.
7; Incubation; 1 hr; 37C, 5% CO2.
8; Read; Fluorescence; ViewLux plate reader.
9; Reagent; 4 uL; ONE-Glo Luciferase detection reagent.
10; Incubation; 30 min; room temperature.
11; Read; Luminescence; ViewLux plate reader.

NOTES (numbers refer to Sequence numbers above)
1. Briefly, 5uL of hPXR-LucHepG2 cells in phenol red-free DMEM containing 5% charcoal-stripped FBS, 1 mM sodium pyruvate (Invitrogen), 2 mM L-glutamine (Invitrogen), and 100 U/mL penicillin and 100ug/mL streptomycin were dispensed using a BioRAPTR FRD at 4 x 105cells/mL (2000cells/well) in tissue culture-treated 1536-well white assay plates (GreinerBio-One).
2. Plates were incubated for 5h at 37C, 95% humidity, and 5% CO2 to allow for cell attachment.
3. Compounds (final concentration for most substances ranged from 15.6 nM to 45.9muM), positive control rifampicin (RIF; final concentration range of 2.8 nM to 92muM for the agonist mode), and cytotoxicity control tetraoctyl ammonium bromide (final concentration of 92muM) were transferred (23 nL) via pintool (Wako Automation).
4-5. After compound transfer, plates were dispensed with 1muL of the media in the agonist mode using a BioRAPTR FRD and incubated for approximately 24 h at 37 degrees C and 5% CO2.
6-8. Following incubation, 1uL of CellTiter-Fluor (Promega, Madison, Wisconsin) was added using a BioRAPTR FRD, after which all plates were incubated (37C/ 5% CO2) for 1 h and then measured for fluorescence intensity (Ex/Em= 405/540 nm) on a ViewLux plate reader to determine cell viability.
9-11. Directly after this fluorescence reading, 4uL of ONE-Glo Luciferasere agent (Promega) was added to each well using the BioRAPTR FRD, followed by a 30 min incubation (RT) and read for luminescence intensity on a ViewLux detector.

REFERENCES:
[1] Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.
[2] Lin W, Wu J, Dong H, Bouck D, Zeng FY, Chen T. Cyclin-dependent kinase 2 negatively regulates human pregnane X receptor-mediated CYP3A4 gene expression in HepG2 liver carcinoma cells. J Biol Chem. 2008 Nov 7;283(45):30650-7. doi: 10.1074/jbc.M806132200. Epub 2008 Sep 9. PMID: 18784074; PMCID: PMC2662154.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent agonists are ranked higher than compounds that showed apparent antagonist.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = 1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == 1.2 || ratio.curve_class == 2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds also have PUBCHEM_ACTIVITY_SCORE between 1 and 39.
PhenotypePotencyEfficacyAnalysis CommentActivity_ScoreCurve_DescriptionFit_LogAC50Fit_HillSlopeFit_R2Fit_InfiniteActivityFit_ZeroActivityFit_CurveClassExcluded_PointsMax_ResponseActivity at 0.0003880000 uMActivity at 0.00117 uMActivity at 0.00224 uMActivity at 0.00351 uMActivity at 0.00793 uMActivity at 0.011 uMActivity at 0.029 uMActivity at 0.045 uMActivity at 0.095 uMActivity at 0.189 uMActivity at 0.308 uMActivity at 0.821 uMActivity at 1.503 uMActivity at 2.601 uMActivity at 4.999 uMActivity at 8.318 uMActivity at 21.96 uMActivity at 40.04 uMActivity at 68.25 uMActivity at 121.3 uMActivity at 242.9 uMActivity at 565.0 uMActivity at 1133.4 uMActivity at 2258.3 uMActivity at 4077.1 uMActivity at 4590.0 uMCompound QC
Activator10Single point of activity00341.251116.813917.13085.80418.210214.6289.27613.99792.179316.701126.08719.50741.2511QC'd by Axon Medchem
Inhibitor25.118979.49940Partial curve; partial efficacy-4.61.88510.8809-80.4994-1-2.20 0 0 0 0 0 0 0 0 0 0 0-60.9844-8.3599-4.1108-0.3444-11.57673.51984.96689.57164.2331-17.2158-11.7715-39.1274-60.9844QC'd by Timtec
Inhibitor31.622895.56340Partial curve; partial efficacy-4.52.35310.8631-96.0634-0.5-2.20 0 0 0 0 0 0 0 0 0 0 0-72.7753-6.8881-3.3208-3.076112.75391.9093-0.79046.82312.6146-7.9331-23.5282-18.0196-72.7753QC'd by Timtec
Inactive00043.91194.76885.58121.6514-8.3499.23334.32514.0356-0.3615-0.20432.6808-0.05673.9119QC'd by NIEHS
Inactive000418.652220.020718.124212.823317.177811.506418.62087.82268.595319.387611.249215.190218.6522QC'd by NIEHS
Inactive0004-11.0235-2.3288-4.9883-2.058-0.38911.1259-8.97082.0241-9.4201-17.1740.791-14.7061-11.0235QC'd by Labotest
Inactive000414.94214.331612.073613.839416.423416.703618.466110.421912.281514.093932.403514.704114.942QC'd by Microsource
Inactive0-4.81.34370.7327-16.04564.540 0 0 0 0 0 0 0 0 0 0 0-11.70460.8383.85191.95357.87343.649512.16163.08212.972-4.30770.1241-9.682-11.7046QC'd by SigmaAldrich
Inactive0-4.653.51170.4081-2.772715.540 0 0 0 0 0 0 0 0 0 0 0-0.643924.925419.07386.06058.42513.415214.919313.794910.669128.759616.52654.2985-0.6439QC'd by FLUKA
Inactive00049.865315.383915.794915.578215.8417.366323.775316.400716.948131.430234.187610.08299.8653QC'd by Timtec
Inactive0-5.44.95490.750319.50.154240 0 0 0 0 0 0 0 0 0 0 016.28962.35072.13075.21067.939-2.1412-1.3331-10.70490.36123.079919.405916.9116.2896QC'd by ASDI
Inactive00046.82660.56726.1190.08513.771-5.7981.34010.590111.032-3.46779.52992.45976.8266QC'd by SigmaAldrich
Inhibitor79.432851.08290Single point of activity-4.13.1320.677-54.5829-3.5-30 0 0 0 0 0 0 0 0 0 0 0-41.3507-6.1955-5.5479-3.6187-6.2729-3.8883-5.9198-10.8577-7.72274.9878-3.69855.5592-41.3507QC'd by SigmaAldrich
Inactive0-4.650.40.5286-34.1016-11.466340 0 0 0 0 0 0 0 0 0 0 0-26.6686-12.5178-8.3053-23.8027-16.0657-16.4067-11.8517-17.1711-20.3545-24.4433-18.1564-26.7513-26.6686QC'd by Enamine
Inactive0-5.34.95490.8647-29.0962-15.214140 0 0 0 0 0 0 0 0 0 0 1-21.5077-17.6173-18.2501-11.8451-14.8537-13.8162-13.1838-16.9815-24.3417-32.9968-29.0139-25.1086-21.5077QC'd by Enamine
Inactive0-5.14.95490.34640-5.205440 0 0 0 0 0 0 0 0 0 0 02.58220.981-6.223-5.7422-5.1579-4.8896-3.0017-9.3378-8.03122.34741.1285-5.59092.5822QC'd by Enamine
Inactive0-60.40.35621.5-11.481840 0 0 0 0 0 0 0 0 0 0 00.1828-6.6154-8.3148-15.81811.639-3.4473-7.9188-3.2712-2.5357-4.00081.1316-1.94090.1828QC'd by SIGMA
Inactive0-4.354.95490.7563-8.091740 0 0 0 0 0 0 0 0 0 0 02.7625-9.96-6.5741-10.0388-9.5144-5.5606-4.3237-10.9098-6.7845-8.0245-8.0118-1.73312.7625QC'd by SIGMA
Inactive0-50.50.61918-18.187840 0 0 0 0 0 0 0 0 0 0 1-16.5209-21.4065-10.9296-12.17-15.9227-14.8775-9.3127-3.8321-10.7718-11.73733.6244-0.1854-16.5209QC'd by LightBiologicals
Inactive0-5.350.40.5288-28.3571-8.718440 0 0 0 0 0 0 0 0 0 0 0-24.4642-11.2992-10.283-18.738-15.1055-5.5987-16.1145-24.2525-18.6306-20.4752-19.2793-22.796-24.4642QC'd by SIGMA
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3057987
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=86.7%
mortality=100%
mortality=23.3%
mortality=100%
mortality=80%
mortality=80%
mortality=80%
mortality=93.3%
mortality=100%
mortality=100%
mortality=46.7%
mortality=93.3%
mortality=100%
mortality=93.3%
mortality=56.7%
mortality=3.3%
mortality=100%
mortality=86.7%
mortality=93.3%
mortality=53.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3057988
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=83.3%
mortality=93.3%
mortality=20%
mortality=100%
mortality=80%
mortality=70%
mortality=70%
mortality=86.7%
mortality=90%
mortality=100%
mortality=16.7%
mortality=63.3%
mortality=100%
mortality=80%
mortality=53.3%
mortality=3.3%
mortality=100%
mortality=83.3%
mortality=93.3%
mortality=43.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058538
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=53.3%
mortality=36.7%
mortality=16.7%
mortality=60%
mortality=76.7%
mortality=20%
mortality=20%
mortality=76.7%
mortality=73.3%
mortality=100%
mortality=10%
mortality=30%
mortality=83.3%
mortality=23.3%
mortality=26.7%
mortality=3.3%
mortality=66.7%
mortality=36.7%
mortality=60%
mortality=30%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058539
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=63.3%
mortality=100%
mortality=50%
mortality=100%
mortality=93.3%
mortality=66.7%
mortality=100%
mortality=100%
mortality=93.3%
mortality=100%
mortality=56.7%
mortality=86.7%
mortality=100%
mortality=80%
mortality=36.7%
mortality=0%
mortality=100%
mortality=83.3%
mortality=90%
mortality=66.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058540
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=63.3%
mortality=76.7%
mortality=46.7%
mortality=100%
mortality=90%
mortality=63.3%
mortality=90%
mortality=100%
mortality=93.3%
mortality=100%
mortality=36.7%
mortality=80%
mortality=100%
mortality=76.7%
mortality=33.3%
mortality=0%
mortality=100%
mortality=76.7%
mortality=83.3%
mortality=50%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058541
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=53.3%
mortality=73.3%
mortality=40%
mortality=83.3%
mortality=86.7%
mortality=50%
mortality=76.7%
mortality=73.3%
mortality=93.3%
mortality=100%
mortality=16.7%
mortality=36.7%
mortality=100%
mortality=53.3%
mortality=33.3%
mortality=0%
mortality=96.7%
mortality=63.3%
mortality=73.3%
mortality=40%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058041
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=33.3%
mortality=20%
mortality=6.7%
mortality=33.3%
mortality=53.3%
mortality=26.7%
mortality=56.7%
mortality=46.7%
mortality=56.7%
mortality=90%
mortality=13.3%
mortality=20%
mortality=43.3%
mortality=20%
mortality=13.3%
mortality=0%
mortality=43.3%
mortality=23.3%
mortality=30%
mortality=23.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: ADRB2293
Protocol: Tox21 Assay Protocol Summary:

CHO-ADRB2 cells were dispensed at 1,000/well in 4uL assay medium into white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a Multidrop Combi dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated at 37C and 5% CO2 for an overnight (18-20hr). Then positive control and test compounds dissolved in DMSO were transferred to the assay plates at 23nL using a Pintool station (Wako, San Diego, CA). Following the compound and positive control transfer, 1uL stimulation mix containing 100uM IBMX and 25uM Ro-20-1724 was added to each well of the assay plates using BioRAPTR Flying Reagent Dispenser (FRD, Beckman Coulter, Brea, CA). The assay plates were incubated at room temperature for 0.5hr. Then 2.5ul each d2-labled cAMP and anti-cAMP-cryptate solutions were added separately to each well of the assay plates using an FRD and the assay plates were incubated at room temperature for 1hr. The fluorescence signal was measured at two different wavelengths (665nm and 615nm) using an Envision plate reader (Perkin Elmer, Shelton, CT). Data were expressed as the ratio of 665 nm/615 nm.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060039 uM-Replicate_1W530-Activity at 0.0000138057 uM-Replicate_1W530-Activity at 0.0000545120 uM-Replicate_1W530-Activity at 0.0001296300 uM-Replicate_1W530-Activity at 0.0003003888 uM-Replicate_1W530-Activity at 0.0006194162 uM-Replicate_1W530-Activity at 0.00172 uM-Replicate_1W530-Activity at 0.00522 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.349 uM-Replicate_1W530-Activity at 1.067 uM-Replicate_1W530-Activity at 3.267 uM-Replicate_1W530-Activity at 8.386 uM-Replicate_1W530-Activity at 18.95 uM-Replicate_1W530-Activity at 42.46 uM-Replicate_1W530-Activity at 92.41 uM-Replicate_1W530-Activity at 240.3 uM-Replicate_1W530-Activity at 872.4 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inconclusive10004-1.9035-1.1923-2.0332-1.0619-12.6616-0.78820.0664-11.7887-6.4513-11.6244-1.9076-2.0225-3.2172-1.90350Single point of activity-5.61024.95490.9089-45.54365-30 0 0 0 0 0 0 0 0 0 0 1 1 1 126.2694
Inactive10004-1.20222.7609-0.01530.9955-0.41571.63592.32520.5928-0.99092.84790.1279-0.03861.8432-1.202210004-31.8285
Inhibitor0.994556.503510004-2.90612.33111.736-3.60126.00595.10040.6447-1.71252.76160.832-1.74680.48220.191-2.90610Single point of activity-6.00242.25260.6374-44.503512-31 0 0 0 0 0 0 0 0 0 1 1 1 1 18.1326
Inconclusive10004-1.3710.9506-2.91191.52635.1535.55271.52731.54971.7024.269902.5531-6.3366-1.37110004-25.7768
Inactive10004-4.2769-0.95591.72782.6067.9793-4.5417-5.96084.89575.48863.60130.2343-3.1649-0.1676-4.276910004-8.7462
Inhibitor8.758121.9554100041.30884.730914.16229.43255.624-1.95912.73144.32472.41837.8238-5.8845-5.16396.60721.30880Single point of activity-5.05761.10.6955-89.934132.0212-30 0 0 0 0 0 0 0 1 0 0 0 0 1 1-23.4699
Inconclusive0.002425.78310Complete curve; partial efficacy; poor fit-8.61330.80.8235-3.7909-29.57391.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0-2.4664-19.6302-7.473-8.9859-9.0898-8.3146-0.2424-6.5275-6.0557-3.3866-1.82-2.8939-4.0012-2.466410004-30.4385
Inactive10004-7.3264-1.5887-10.9052-0.9831-6.53-5.410.9435-5.6079-0.699-2.0867-3.2569-4.2536-2.16180.5621-7.326410-7.92771.80790.6047-24.965740 0 0 0 0 0 0 0 0 0 0 0 0 0 1-31.1667
Inconclusive10004-0.76813.03751.73091.12096.2561-0.0974-8.24190.864-0.54561.50994.4639-1.16054.7076-0.76810Single point of activity-4.95763.1320.706-69.1601-0.5-30 0 0 0 0 0 1 0 0 0 1 1 0 1 1-35.5326
Inconclusive10-5.8521.69240.3729-0.5701440 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.18373.34480.978.50642.5766.04151.76024.88511.9267-0.2988-0.0183-1.0279-1.3405-0.183710-8.8024.95490.41826-43.08340 0 0 1 0 0 0 0 0 0 0 0 0 0 022.5365
Inconclusive10-9.12574.44950.3776-1-17.747540 0 0 0 0 0 0 0 0 0 0 0 0 0 02.0705-13.4218-2.2278-1.534-1.45313.8095-2.4909-1.0374-13.5396-0.16050.0263-0.09952.04422.0705100046.6627
Inconclusive10Partial curve; partial efficacy; poor fit-4.15594.95490.9512-25.9952-1-2.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0-21.246-1.2286-0.8428-1.2278-0.5805-1.8719-0.06640.8961-0.8452-1.9038-2.1419-3.3814-0.974-21.24610-5.25594.95490.5517-28.362-240 0 0 0 0 0 0 0 0 1 1 0 0 0 1-3.0491
Inconclusive10004-2.6403-1.5203-3.2668-0.3318-5.31293.2585-4.0841-4.30851.19516.0144-4.8227-2.25281.5709-2.64030Partial curve; high efficacy; poor fit-5.16334.95490.4313-80.8838-1.5-2.30 0 0 0 0 0 0 0 0 0 0 0 1 1 1-1.3949
Inactive10004-0.26721.230113.62434.24763.99616.594517.55362.17369.11160.1969-3.48061.5252-2.0777-0.267210-5.31244.95490.3735-19.39133.540 0 0 0 0 0 0 0 0 0 0 0 0 0 1-1.3739
Inactive10004-5.77735.11124.0288-1.9434-1.021412.92192.34717.4846-2.0121.291-2.74985.90195.369-5.777310004-4.4961
Inconclusive10004-15.4564-4.51941.21191.7588-11.93060.5255-1.2623.2933-2.6412-3.3809-1.071-2.7851-1.8097-15.456410-4.66420.70.437326.1319-6.859441 0 0 0 1 0 0 0 0 0 0 0 0 0 10.7866
Inactive100045.20961.56415.30634.99462.482-1.21514.35076.00556.2785-0.47860.86696.1344.32315.209610004-35.4391
Inactive100042.47121.4625-2.9807-1.69247.24483.0542-12.2145-8.3996-2.4864.052-1.4266-1.5593-0.16762.4712100043.4572
Inactive10-4.91021.46410.523614.5-0.475640 0 0 0 0 0 0 0 0 0 0 0 0 0 013.887.5564-7.4796-3.3029-4.4182-3.7928-2.6927-0.11982.6654-1.01760.301216.57859.432213.88100043.7428
Inactive100040.5160.0357.1699-4.87981.4861-5.9734-8.5349-6.6743-1.7256-1.1817-1.1379-5.50792.8730.51610004-5.7554
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: ADRB2713
Protocol: Tox21 Assay Protocol Summary:

CHO-ADRB2 cells were dispensed at 1,000/well in 4uL assay medium into white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a Multidrop Combi dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated at 37C and 5% CO2 for an overnight (18-20hr). Then positive control and test compounds dissolved in DMSO were transferred to the assay plates at 23nL using a Pintool station (Wako, San Diego, CA). Following the compound and positive control transfer, 1uL agonist-stimulation mix containing 1nM Isoproterenol HCl, 100uM IBMX and 25uM Ro-20-1724 was added to each well of the assay plates using BioRAPTR Flying Reagent Dispenser (FRD, Beckman Coulter, Brea, CA). The assay plates were incubated at room temperature for 0.5hr. Then 2.5ul each d2-labled cAMP and anti-cAMP-cryptate solutions were added separately to each well of the assay plates using an FRD and the assay plates were incubated at room temperature for 1hr. The fluorescence signal was measured at two different wavelengths (665nm and 615nm) using an Envision plate reader (Perkin Elmer, Shelton, CT). Data were expressed as the ratio of 665 nm/615 nm.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060039 uM-Replicate_1W530-Activity at 0.0000137707 uM-Replicate_1W530-Activity at 0.0000545120 uM-Replicate_1W530-Activity at 0.0001296300 uM-Replicate_1W530-Activity at 0.0003002588 uM-Replicate_1W530-Activity at 0.0006197232 uM-Replicate_1W530-Activity at 0.00170 uM-Replicate_1W530-Activity at 0.00522 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.349 uM-Replicate_1W530-Activity at 1.067 uM-Replicate_1W530-Activity at 3.267 uM-Replicate_1W530-Activity at 8.386 uM-Replicate_1W530-Activity at 18.95 uM-Replicate_1W530-Activity at 42.46 uM-Replicate_1W530-Activity at 92.41 uM-Replicate_1W530-Activity at 240.3 uM-Replicate_1W530-Activity at 872.4 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inhibitor26.603267.916510004-6.3959-9.65890.68632.7866-13.8272-6.7622-5.1896-0.7481-5.27594.03470.82940.1619-7.9826-6.39590Partial curve; partial efficacy-4.57512.04790.7981-71.9165-4-2.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0-55.9973
Inactive10-4.62514.44950.3528-7.16493.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-6.38749.90032.8880.83753.8232-0.0972-3.85071.63986.05136.86712.68588.8472-0.8502-6.3874100041.575
Inactive10-6.97511.47810.3563-3.5961240 0 0 0 0 0 0 0 0 0 0 0 0 0 10.93160.12450.04624.37542.76350.5086-0.9132-2.76892.6163-8.8301-3.1415-5.9818-0.09820.9316100041.7546
Inactive10004-0.2652-5.20890.1059-0.2104-5.15230.33386.5915-0.1964-2.77990.7841-0.7171-11.48410.0954-0.265210004-13.1319
Inactive100042.5869-2.9649-3.11563.2094-2.83759.1891-4.0873-2.306-3.35572.25610.25920.4568-2.76022.586910004-1.7942
Inactive10-8.42514.95490.42-1.5675840 0 0 0 0 0 0 0 0 0 0 0 0 0 13.10992.05513.45141.5277-1.18820.19451.17012.6784-0.2053-6.4479-0.458-3.6987-4.65953.109910-6.57510.50.3897-7.94783.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-8.9647
Inactive100041.98244.9364-3.0777-2.52245.8788-4.393-2.1514-6.5660.2639-2.3165-0.97250.1618.67231.9824100046.8262
Inactive100043.1910.64224.5969-8.3735-6.2557-10.06561.9483-0.0245-0.5998-6.34343.4655-0.97126.44013.19110-6.42514.95490.47171-6.555840 0 0 0 0 0 0 0 0 0 0 0 0 0 01.4044
Inactive100043.06910.94732.7335-0.3539-2.50762.6313-2.14111.34421.3076-1.59431.5055-0.4395-0.98173.0691100041.074
Inactive100040.03460.7513-5.05642.3416-3.78150.6279-8.57720.96422.5971-5.43511.94880.0125-4.35290.0346100041.8201
Inactive100040.6895-3.70214.9864-1.54015.41435.0376-4.7424-5.3192-0.37944.4337-3.11858.58982.10140.6895100040.0062
Inactive100041.35410.6932-6.5104-4.10014.12961.40140.1852-2.5615-2.9103-6.16262.11950.64771.75491.354110004-0.079
Inactive10004-0.9612-2.32050.75015.3012-0.3654-0.41856.8872-1.988210.93541.3283-3.35076.4187-0.5006-0.961210-8.87513.06540.39511.5-6.166340 0 0 0 0 0 0 0 0 0 0 0 0 0 05.4117
Inactive10-4.97510.70.3315-10.872-0.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-7.76180.98150.1-0.85683.8492-10.310.16961.4622-0.195-5.3525-2.1777-5.7002-7.2375-7.761810-7.52514.95490.3969-2.9301540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-3.0376
Inactive10-5.12514.95490.8156-9.2611-0.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-8.12810.0145-0.6779-1.47220.3898-1.23510.5729-4.44590.86280.7235-0.3998-7.3742-9.8009-8.128110004-2.0593
Inactive100046.04370.32725.2199-1.386516.5133-4.78731.16280.41731.29560.90511.13123.78936.19046.0437100040.8526
Inactive10004-5.2833-3.6332-8.5443-7.987-8.28162.6995-7.1202-2.40580.91532.5108-1.3669-7.4886-7.4328-5.2833100046.8517
Inhibitor29.8493106.094510-5.47512.84730.42146.5-2.542840 0 0 0 0 0 0 0 0 0 0 0 0 0 1-3.2442-0.53315.2895-5.86780.6544-0.4618-5.09910.1718-8.184-9.20241.59976.35576.1854-3.24420Partial curve; high efficacy-4.52512.12110.9077-108.0945-2-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-81.8897
Inactive10-6.02514.95490.40980-4.031340 0 0 0 0 0 0 0 0 0 0 0 0 0 02.6436-7.1138-4.8994-1.2953-3.42690.0695-5.181-8.7761-5.8014-2.75760.2413-0.1351-2.45232.643610004-7.8883
Inactive10004-5.3863-7.35993.98542.9754-2.40971.18239.4234-0.41260.864-0.3003-2.479-0.03810.1317-5.386310004-9.0143
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: DRD2945
Protocol: Tox21 Assay Protocol Summary:

DRD2-Hek293 cells were dispensed at 600 cells/3uL/well in 1536-well white plates using a Multidrop Dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 24 h, 1 uL of Ro20-1724 at final concentration of 0.1 mM was transferred to the assay plate by a Flying Reagent Dispenser. Following Ro20-1724 addition, 23 nL of compound dissolved in DMSO, positive controls or DMSO only was added to the assay plates via Wako pintool station. The assay plates were incubated at room temperature for 10 min. Next, 1 uL of mixture of NKH477 (final concentration at 200 nM) and quinpirole (final concentration at 12 nM) was added into the plates. After the assay plates were incubated at room temperature for an additional 30 min, 2.5 ul/well of cAMP-d2 and 2.5 ul/well of anti-cAMP-cryptate were added respectively into the assay plates using a Flying Reagent Dispenser. The plates were incubated at room temperature for 1 h. The fluorescence intensity in the plates was measured at 340 nm excitation and 665 & 620 nm emission by an Envision plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060292 uM-Replicate_1W530-Activity at 0.0000139277 uM-Replicate_1W530-Activity at 0.0000552087 uM-Replicate_1W530-Activity at 0.0001297661 uM-Replicate_1W530-Activity at 0.0003003480 uM-Replicate_1W530-Activity at 0.0006206701 uM-Replicate_1W530-Activity at 0.00170 uM-Replicate_1W530-Activity at 0.00522 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.348 uM-Replicate_1W530-Activity at 1.074 uM-Replicate_1W530-Activity at 3.280 uM-Replicate_1W530-Activity at 8.379 uM-Replicate_1W530-Activity at 18.94 uM-Replicate_1W530-Activity at 42.46 uM-Replicate_1W530-Activity at 92.41 uM-Replicate_1W530-Activity at 242.9 uM-Replicate_1W530-Activity at 865.8 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive100043.78813.72091.98610.20610.59235.59482.53080.60822.30311.88620.3033-2.23441.87823.788110004-12.0188
Inactive100040.30120.52940.6626-2.6038-0.5572-0.6631-4.33661.0325-2.759-0.3338-0.3287-1.63422.49720.3012100042.5444
Inactive10004-6.3367-0.20894.28190.94444.1311-1.1259-2.3025-0.8518-3.0168-0.69982.3696-1.04735.4453-6.336710-4.87513.51170.6776-24.2714-0.540 0 0 0 0 0 0 0 0 0 0 0 0 0 12.914
Inactive10004-1.1765-2.02963.5024-1.9703-0.15791.9613-0.75732.76970.8721.72771.1044-0.05681.933-1.176510-6.12514.95490.4361-5.3789240 0 0 0 0 0 0 0 0 0 0 0 0 0 116.187
Inactive10-4.44014.95490.7066-19.0899240 0 0 0 0 0 0 0 0 0 0 0 0 0 1-0.90474.8233-2.51545.04834.70586.1601-0.2063-0.8092-0.6546-4.17011.85590.3717-17.5749-0.904710-4.49014.95490.471515.5-4.348640 0 0 0 0 0 0 0 0 0 0 0 0 0 1-2.0917
Inconclusive10-6.62354.95490.7986-0.6511040 0 0 0 0 0 0 0 0 0 0 0 0 0 0-3.63988.774811.18327.61489.427810.847712.24230.7218-1.8373-2.18071.01625.3861-1.696-3.639810004-1.5758
Inactive100041.33252.41660.0324-1.17531.0360.22312.63193.94840.94140.00221.27583.2279-2.80021.332510004-3.3592
Inactive10-6.37992.72020.319-1.29553.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-3.3155.53032.4743-0.4098-0.05774.777410.7719-2.01031.7767-1.0637-1.2042.5912-3.5795-3.31510-6.32994.95490.42623.5-6.413140 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.295
Inactive100041.11512.34553.30752.55170.31210.86413.3572-5.8070.82230.74510.4398-3.3457-5.97791.115110-7.08462.04790.54874-12.505140 0 0 0 0 0 0 0 0 0 0 0 0 0 1-9.5005
Inactive100041.63771.2371-1.25830.3296-1.6140.7175-1.114-0.0071-2.3580.54470.1386-1.0325-0.62621.637710004-2.264
Inactive100041.1729-5.37470.0618-1.16140.2075-0.5657-2.68830.98772.79770.48074.20440.5734-4.58271.172910-7.72874.95490.3377-4.06432.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-5.4636
Inhibitor50.887851.364110004-0.0970.4130.80160.55140.49890.17153.02080.70020.7634-4.9454-3.23730.4082-4.1558-0.0970Partial curve; partial efficacy-4.29343.06540.7755-53.8641-2.5-2.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0-47.2455
Inactive100047.09728.61190.86441.2866-1.15580.06177.65980.00716.608-1.8979-2.1702-0.918410.71347.097210-4.66014.44950.5285-18.6347-340 0 0 0 0 0 0 0 0 0 0 0 0 0 0-16.5019
Inactive100040.4698-1.0082-3.0359-1.3764-2.8847-2.1219-1.72584.0502-6.0703-2.72140.76450.6902-0.23090.469810004-4.9773
Inactive100045.8424.59930.09510.5509-0.07364.4281-2.8904-1.95170.0719-0.5266-2.90590.46610.03965.84210-4.15331.210.5077-31.931240 0 0 0 0 0 0 0 0 0 0 0 0 0 0-23.2758
Inconclusive100042.20030.65450.18076.1358-0.38062.10074.9512-0.01961.9422-1.56120.41822.5985-2.1292.200310-6.56052.72020.4244-1.5-9.440940 0 0 0 0 0 0 0 0 0 0 0 0 0 1-12.2578
Inhibitor31.4373115.3525100049.71694.21783.58235.13815.09542.57424.22143.54180.04322.4418-1.71227.3565-0.25439.71690Partial curve; high efficacy-4.50261.24750.9516-117.8525-2.5-2.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-103.3794
Inactive100041.7529-5.7942-2.1210.23431.62890.87140.2124-5.88470.01861.5276-1.9768-1.2986-3.43591.752910-8.09594.95490.48860.5917840 0 0 0 0 0 0 0 0 0 0 0 0 0 00.6765
Inactive100043.39870.6520.80240.3115-3.13092.1040.4118-2.7174-3.73120.0892-0.14594.0124-0.74333.398710-8.74514.95490.45570.928714.540 0 0 0 0 0 0 0 0 0 0 0 0 0 00.1127
Inactive100045.282.1409-0.18040.24510.4128-3.92832.74470.34230.07910.359-0.25380.8178-2.33135.2810004-1.3082
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: DRD2180
Protocol: Tox21 Assay Protocol Summary:

DRD2-Hek293 cells were dispensed at 600 cells/3uL/well in 1536-well white plates using a Multidrop Dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 24 h, 1 uL of Ro20-1724 at final concentration of 0.1 mM was transferred to the assay plate by a Flying Reagent Dispenser. Following Ro20-1724 addition, 23 nL of compound dissolved in DMSO, positive controls or DMSO only was added to the assay plates via Wako pintool station. The assay plates were incubated at room temperature for 10 min. Next, 1 uL of NKH477 at 200nM was added into the plates. After the assay plates were incubated at room temperature for an additional 30 min, 2.5 ul/well of cAMP-d2 and 2.5 ul/well of anti-cAMP-cryptate were added respectively into the assay plates using a Flying Reagent Dispenser. The plates were incubated at room temperature for 1 h. The fluorescence intensity in the plates was measured at 340 nm excitation and 665 & 620 nm emission by an Envision plate reader.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060039 uM-Replicate_1W530-Activity at 0.0000137707 uM-Replicate_1W530-Activity at 0.0000545120 uM-Replicate_1W530-Activity at 0.0001296300 uM-Replicate_1W530-Activity at 0.0003002588 uM-Replicate_1W530-Activity at 0.0006189798 uM-Replicate_1W530-Activity at 0.00171 uM-Replicate_1W530-Activity at 0.00522 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.349 uM-Replicate_1W530-Activity at 1.067 uM-Replicate_1W530-Activity at 3.267 uM-Replicate_1W530-Activity at 8.386 uM-Replicate_1W530-Activity at 18.95 uM-Replicate_1W530-Activity at 42.46 uM-Replicate_1W530-Activity at 92.41 uM-Replicate_1W530-Activity at 240.3 uM-Replicate_1W530-Activity at 872.4 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10-9.17434.95490.4482-3.18846.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-1.07816.0843-0.8272-3.4248-7.0165-0.7165-1.5939-6.0807-6.8337-3.16772.3771-1.0033-5.7858-1.5510004-2.7583
Inactive10-4.56371.86170.317890.084640 0 0 0 0 0 0 0 0 0 0 0 0 0 10.0842-0.0855-0.2953-0.78052.34661.2131-0.54523.1167-3.3842-0.91893.75641.40566.4780.084210004-4.2236
Inactive100042.61982.3466-0.37735.5914.99152.11680.87533.1726-0.17420.9304-1.192-0.56531.70682.619810004-6.2418
Inactive100046.3560.92680.5680.6444-3.3685.672.3853-0.05552.7361-3.48357.347-3.04965.74596.356100043.4789
Inactive100041.38231.31710.97261.5261-8.2713-38.61011.4699-0.6371-5.1128-8.1546-1.1688-0.5786-0.66451.3823100048.8154
Inactive10004-2.5144-2.361-1.80391.85040.1129-6.2676-1.336-3.9127-3.9292-2.7130.026-2.79-2.1424-2.514410004-9.9999
Inactive100048.63938.07697.9985-2.61410.32086.27480.56646.16683.97512.40730.27918.65336.08258.6393100040.6824
Inactive10004-4.5511-0.5715-12.6079-5.3348-1.7778-1.64430.7428-13.8301-1.3699-2.6117-9.8602-7.4651-3.7149-4.5511100044.8975
Inactive10004-8.9924-2.5393-12.2689-12.3285-8.4096-5.3726-7.3661-8.2488-6.5273-10.2917-10.0818-0.9401-19.8028-8.992410-4.56374.95490.6441100.364840 0 0 0 0 0 0 0 0 0 0 0 0 0 08.3824
Inactive100040.5065-4.7724-1.7416-5.05921.11050.443-0.1512-1.416-1.4307-0.5117-7.58251.11541.19672.93930.5065100042.402
Inactive100040.07942.87210.18864.94540.2886-2.1392-1.7328-1.01662.15434.9444.9611.73843.84360.079410-5.06374.95490.4347-3.07543.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.2874
Inactive10-4.61644.0950.4209-7.778140 0 0 0 0 0 0 0 0 0 0 0 0 0 12.11662.02-0.42232.25972.48460.06621.20842.5829-1.68581.7929-0.6289-1.1-6.89832.116610-4.11644.95490.5915-20.3885-1.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-15.3238
Inactive10004-7.0632-0.8623-1.7916-4.2652-5.9669-19.4504-1.91220.824-2.2999-5.5153-0.4675-5.37812.0763-7.063210-8.81374.95490.73241-15.784740 0 0 0 0 0 0 0 0 0 0 0 0 0 03.2717
Inactive100045.45724.7104-1.6933-3.19594.97480.59361.7222-0.1931.27552.5585-4.68520.39195.48635.457210-9.04334.95490.6699-0.51411.540 0 0 0 0 0 0 0 0 0 0 0 0 0 01.4299
Inactive10004-5.15337.6944-0.2819-6.74360.13834.2317-8.8165.28882.3311.64635.25816.3561-1.5635-5.153310-8.71374.44950.67941.5-14.151240 0 0 0 0 0 0 0 0 0 0 0 0 0 01.5537
Inactive100047.48515.0097.9161-5.82395.4781-0.20210.73765.95164.1964-6.02863.1953-2.5872.51947.4851100042.0117
Inactive100047.63123.15953.60054.23419.422-0.7563.62193.93153.42863.89981.27179.0227-0.49517.631210004-6.9865
Inactive10-5.36374.95490.3650.132640 0 0 0 0 0 0 0 0 0 0 0 0 0 111.41172.26859.495711.56072.32788.75936.01856.48955.66755.3341-2.80674.5233-1.542111.411710004-1.6128
Inactive100042.8507-1.44118.21990.12610.2712-2.1386-1.41324.99742.20190.50950.32360.58160.98078.83382.8507100040.3148
Inactive10004-3.5331.7914-3.9103-4.2814-4.8026-0.23944.0174-2.4595-1.52260.851.611-2.87492.3635-3.53310004-4.1257
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058559
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=56.7%
mortality=100%
mortality=26.7%
mortality=100%
mortality=90%
mortality=66.7%
mortality=100%
mortality=86.7%
mortality=100%
mortality=100%
mortality=56.7%
mortality=69.3%
mortality=100%
mortality=100%
mortality=66.7%
mortality=10%
mortality=100%
mortality=80%
mortality=100%
mortality=56.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: CHRM1834
Protocol: Assay Protocol Summary:

CHRM1-CHO cells were dispensed at 1000 cells/3uL/well in 1536-well black-clear bottom plates using a Multidrop Dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 18 h, 3 uL of Dye Loading Buffer was transferred to the assay plate by a Flying Reagent Dispenser. The assay plates were incubated at 37 C for 1h. For agonist mode, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pin tool. The fluorescence intensity in the plates was measured using FDSS 7000EX kinetic plate reader for 2 min at 1 sec intervals. The fluorescence intensity in the plates was measured using FDSS 7000EX kinetic plate reader for 3 min at 1 sec intervals. Each test compound was measured at 15 concentrations in three independent runs.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000049913 uM-Replicate_1Activity at 0.0000114526 uM-Replicate_1Activity at 0.0000453222 uM-Replicate_1Activity at 0.0001077752 uM-Replicate_1Activity at 0.0002496487 uM-Replicate_1Activity at 0.0005152025 uM-Replicate_1Activity at 0.00141 uM-Replicate_1Activity at 0.00434 uM-Replicate_1Activity at 0.011 uM-Replicate_1Activity at 0.025 uM-Replicate_1Activity at 0.057 uM-Replicate_1Activity at 0.127 uM-Replicate_1Activity at 0.290 uM-Replicate_1Activity at 0.887 uM-Replicate_1Activity at 2.716 uM-Replicate_1Activity at 6.973 uM-Replicate_1Activity at 15.76 uM-Replicate_1Activity at 35.30 uM-Replicate_1Activity at 76.83 uM-Replicate_1Activity at 199.8 uM-Replicate_1Activity at 725.3 uM-Replicate_1Activity at 1537.0 uM-Replicate_1Activity at 3438.0 uM-Replicate_1Activity at 7687.0 uM-Replicate_1Activity at 17190.0 uM-Replicate_1Activity at 38440.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive00040.27-0.01710.2452-0.00120.080.07230.2279-0.64050.02840.0796-0.0665-0.0639-0.02560.27QC'd by SigmaAldrichInactive0
Inactive00040.3979-0.06510.78140.003-0.08590.1712-0.03250.09370.0666-0.442-0.6501-0.7181-1.19180.3979QC'd by Toronto ResearchInactive0
Inactive00040.50960.13750.02540.15070.01870.023-0.0882-0.04940.26750.23570.15260.0353-0.51360.5096QC'd by SigmaAldrichInactive0
Inactive00042.53080.77180.56770.1541-0.18960.0586-0.0992-0.19140.07380.69750.14260.09660.34082.5308QC'd by SIGMAInactive0
Inactive0004-1.14720.10470.25460.15670.13560.05240.35320.1530.0574-0.6714-0.19020.1471-1.2293-1.1472QC'd by SIGMAInactive0
Inactive00040.14630.0224-0.33040.05520.09030.0693-0.08240.1615-0.03260.09990.3798-0.07420.35760.1463QC'd by SIGMAInactive0
Inactive0004-0.0699-0.94060.80630.77990.03390.7610.03490.21810.49060.0890.2004-0.0501-0.0028-0.0699QC'd by SIGMAInactive0
Inactive00041.83420.1116-0.00320.11720.23360.2218-0.15310.0723-0.0177-0.04750.0390.36720.25951.8342QC'd by SigmaAldrichInactive0
Inactive00041.2961-0.0487-0.113-0.27430.0322-0.18530.2616-0.01810.4137-0.05260.35890.45560.61241.2961QC'd by SigmaAldrichInactive0
Inactive0004-0.17021.55020.53860.099-0.1571-0.2841-0.4676-0.23710.2585-0.29890.42120.2244-0.329-0.1702QC'd by SIGMAInactive0-4.24844.95490.9849
Inactive00040.617-0.0348-0.0116-0.15060.12690.09220.04280.13080.67190.54110.05040.04340.07380.617QC'd by SigmaAldrichInactive0
Inactive00040.08250.10830.13780.04780.2340.03580.0664-0.12370.0503-0.01640.11520.24270.00820.0825QC'd by SIGMAInactive0
Inactive00040.29450.04740.51170.20190.25530.09380.3703-0.06840.1512-0.01270.2949-0.07560.07070.2945QC'd by SigmaAldrichInactive0
Inactive0004-0.47420.19480.86240.64810.36120.4680.4992-0.19240.7415-0.0520.3014-0.4759-0.7733-0.4742QC'd by SIGMAActivator4.888238.3142Complete curve; partial efficacy-5.31084.95490.9876
Inactive0004-0.10730.05280.15780.0556-0.06520.094-0.0707-0.09840.15540.01480.06-0.683-0.0854-0.1073QC'd by SIGMAInactive0
Inactive0004-0.38280.7081.10930.27520.50230.35130.5920.2070.31280.31150.00490.15090.0186-0.3828QC'd by SIGMAInactive0
Inactive00043.19140.05370.0627-0.0199-0.91560.34450.1644-0.0051-0.06990.12160.44840.16630.14663.1914QC'd by Spectrum ChemicalInactive0
Inactive0-8.86033.990.97980.24231740 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.08198.09170.91440.3470.2061.69190.27670.2627-0.1985-0.0993-0.2147-0.0596-0.0858-0.0819QC'd by SIGMAInactive0
Inactive00040.11330.20950.15290.2804-0.00250.29590.57160.22840.33210.03070.11970.07720.34590.1133QC'd by SigmaAldrichInactive0
Inactive00040.53410.02420.21240.18710.04730.10960.04040.0920.12340.01120.1629-0.07080.20290.5341QC'd by SigmaAldrichInactive0
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058560
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=43.3%
mortality=100%
mortality=16.7%
mortality=100%
mortality=80%
mortality=56.7%
mortality=100%
mortality=86.7%
mortality=100%
mortality=100%
mortality=46.7%
mortality=93.3%
mortality=100%
mortality=90%
mortality=56.7%
mortality=10%
mortality=100%
mortality=70%
mortality=100%
mortality=46.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: CHRM1997
Protocol: Tox21 Assay Protocol Summary:

CHRM1-CHO cells were dispensed at 1000 cells/3uL/well in 1536-well black-clear bottom plates using a Multidrop Dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 18 h, 3 uL of Dye Loading Buffer was transferred to the assay plate by a Flying Reagent Dispenser. The assay plates were incubated at 37 C for 1h. For antagonist mode, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pin tool. After 5 min incubation at room temperature, 1.5 uL of acetylcholine at 50nM was added to each well. The fluorescence intensity in the plates was measured using FDSS 7000EX kinetic plate reader for 3 min at 1 sec intervals. Each test compound was measured at 15 concentrations in three independent runs.
Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1Activity_Score-Replicate_1Curve_Description-Replicate_1Fit_LogAC50-Replicate_1Fit_HillSlope-Replicate_1Fit_R2-Replicate_1Fit_InfiniteActivity-Replicate_1Fit_ZeroActivity-Replicate_1Fit_CurveClass-Replicate_1Excluded_Points-Replicate_1Max_Response-Replicate_1Activity at 0.0000039960 uM-Replicate_1Activity at 0.0000091663 uM-Replicate_1Activity at 0.0000362847 uM-Replicate_1Activity at 0.0000862850 uM-Replicate_1Activity at 0.0001998674 uM-Replicate_1Activity at 0.0004124603 uM-Replicate_1Activity at 0.00113 uM-Replicate_1Activity at 0.00347 uM-Replicate_1Activity at 0.00893 uM-Replicate_1Activity at 0.020 uM-Replicate_1Activity at 0.045 uM-Replicate_1Activity at 0.102 uM-Replicate_1Activity at 0.232 uM-Replicate_1Activity at 0.710 uM-Replicate_1Activity at 2.174 uM-Replicate_1Activity at 5.582 uM-Replicate_1Activity at 12.62 uM-Replicate_1Activity at 28.26 uM-Replicate_1Activity at 61.51 uM-Replicate_1Activity at 159.9 uM-Replicate_1Activity at 580.7 uM-Replicate_1Activity at 1231.0 uM-Replicate_1Activity at 2752.0 uM-Replicate_1Activity at 6155.0 uM-Replicate_1Activity at 13760.0 uM-Replicate_1Activity at 30770.0 uM-Replicate_1Compound QC-Replicate_1Phenotype-Replicate_2Potency-Replicate_2Efficacy-Replicate_2Analysis Comment-Replicate_2Activity_Score-Replicate_2Curve_Description-Replicate_2Fit_LogAC50-Replicate_2Fit_HillSlope-Replicate_2Fit_R2-Replicate_2
Inactive0004-2.1781-14.6077-15.74035.874-6.19418.893-5.649710.7344-0.67673.7136-6.5739-2.1499-21.2783-2.1781QC'd by SIGMAInactive0
Inactive0-6.1260.30.4906-11.7304-33.739340 0 0 0 0 0 0 0 0 0 0 0 0 0 0-16.5369-31.6558-25.1796-28.7381-31.0798-26.2723-27.0785-30.5027-26.1541-8.1086-12.2914-19.9415-24.8788-16.5369QC'd by SIGMAInactive0
Inactive000415.11824.3534-3.1877-2.3826-5.7413-2.494211.75430.97083.76215.91024.486711.0592-5.946515.1182QC'd by SIGMAInactive0
Inactive0-8.52620.80.37567.5-8.95740 0 0 0 0 0 0 0 0 0 0 0 0 0 1-7.0338-3.64071.60920.62293.187712.91231.74593.92468.020910.518311.639515.6309-5.7975-7.0338QC'd by SIGMAInactive0
Inactive0-6.0263.990.37841.5-16.326140 0 0 0 0 0 0 0 0 0 0 0 0 0 07.701-23.9593-2.61690.34194.1756-23.8273-28.1884-27.1927-13.1416-3.4634-3.930911.7786-7.39137.701QC'd by SIGMAInactive0-7.4761.3310.4129
Inactive0-8.87624.95490.4467-2.89869.540 0 0 0 0 0 0 0 0 0 0 0 0 0 11.2264.0632-6.2638-6.4961-4.2253-3.5816-3.9002-1.843-3.68491.19333.89413.4558-6.99891.226QC'd by SIGMAInactive0
Inactive000417.853-4.4191-4.34458.438221.648-5.45146.6976-11.093111.255112.5287-7.84059.850416.079317.853QC'd by SIGMAInactive0
Inhibitor14.929466.177610Single point of activity-4.8264.44950.89-59.67766.5-30 0 0 0 0 0 0 0 0 0 0 0 0 0 1-15.344512.41639.71031.67098.92985.04529.81652.21698.6338-9.05192.0403-8.8885-59.3874-15.3445QC'd by CrescentInhibitor14.929443.584610Partial curve; partial efficacy; poor fit-4.8261.24750.7244
Inactive0004-12.3393-5.4707-7.76841.2125-0.9372-2.8638-4.8159-2.7306-8.3906-9.8909-5.1158-7.2832-3.7752-12.3393QC'd by CrescentInactive0
Inactive0004-12.39951.73690.337212.25698.1175-3.8979-0.5168-2.9245-1.5012-11.34040.83976.57380.9346-12.3995QC'd by CrescentInactive0
Inactive0-7.4764.95490.44240.4896-18.399340 0 0 0 0 0 0 0 0 0 0 0 0 0 0-4.4979-11.8174-3.4832-35.6655-28.5631-0.27183.2831-4.3744-4.3198.29879.438-3.47050.9414-4.4979QC'd by SIGMAInactive0
Inactive000411.53510.193311.9123-7.312714.60326.2774-3.41324.3898-1.954310.42329.88493.05612.716611.5351QC'd by SIGMAInactive0
Inhibitor0.594430.146810Partial curve; partial efficacy; poor fit-6.2263.92950.7596-31.1468-1-2.40 0 0 0 0 0 0 0 0 0 1 1 1 1 19.5925-8.13272.24441.75489.3564-5.7864-0.27772.5376-21.72486.41512.81351.15442.42899.5925QC'd by SIGMAInactive0
Inactive0-5.2763.990.4615-5.34586.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-2.30194.76232.487611.73962.3257-6.645112.017214.48989.03815.5870.4265-6.2237-6.9549-2.3019QC'd by SIGMAInactive0-4.3764.95490.5619
Inactive00042.05448.146913.882312.5534-5.61650.912412.01381.37735.791415.21471.24863.25714.80342.0544QC'd by SIGMAInactive0
Inhibitor8.395486.565182Complete curve; high efficacy-5.0762.25260.9515-80.06516.5-1.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0-75.405-0.47175.053514.06375.580411.760223.03491.4555-1.71019.2627-17.022-54.0908-79.057-75.405QC'd by SIGMAInactive0-4.3764.95490.4538
Inactive00041.3209-3.56471.30272.7209-12.34330.54250.6416-2.4475-9.1264-0.7083-1.51823.5135-1.75421.3209QC'd by SIGMAInactive0
Inactive00040.14032.2597-2.059213.664116.96353.773113.14130.69514.996-1.62290.30745.6118.65320.1403QC'd by SIGMAInactive0
Inactive0-5.58383.990.6268-0.5-10.788840 0 0 0 0 0 0 0 0 0 0 0 0 0 0-1.6985-10.3141-12.3897-15.0539-7.0521-6.4389-18.9907-5.2846-10.0691-6.4352-0.26281.1904-1.6416-1.6985QC'd by SIGMAInactive0
Inactive000410.66146.5582-3.2554-3.2146-2.04712.598611.13443.1739-1.526-0.57044.82454.971210.532110.6614QC'd by SIGMAInactive0
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058561
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=30%
mortality=93.3%
mortality=3.3%
mortality=86.7%
mortality=76.7%
mortality=43.3%
mortality=100%
mortality=70%
mortality=90%
mortality=100%
mortality=16.7%
mortality=63.3%
mortality=100%
mortality=76.7%
mortality=53.3%
mortality=10%
mortality=100%
mortality=50%
mortality=93.3%
mortality=33.3%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: CRE506
Protocol: Tox21 Assay Protocol Summary:
CRE-bla Hek 293T cells were suspended in assay medium (DMEM containing 10% dialyzed FBS, 0.1 mM NEAA, 1 mM sodium pyruvate and 25 mM HEPES) and dispensed at 2,000 cells/4 uL /well into 1536-well black wall/clear bottom plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at 37 C/5% CO2 for 18 hrs, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pintool workstation (Kalypsys, San Diego, CA), followed by addition of 1 only was transferred to the assay plate by a Pintool station (Kalypsys, San Diego, CA), followed by addition of 1 uL of 1.25uM NKH477 (0.25 uM as final concentration) in assay medium using a Flying Reagent Dispenser (Aurora Discovery, San Diego, CA). The plates were incubated at 37 C and 5% CO2 for 3 hrs. Then 1 uL of LiveBLAzer B/G FRET substrate (Invitrogen, Carlsbad, CA) was added to each well using Bioraptr Flying Reagent Dispenser (FRD, Aurora Discovery, San Diego, CA). The plates were incubated at room temperature for 2 h.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).
Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060039 uM-Replicate_1W530-Activity at 0.0000137707 uM-Replicate_1W530-Activity at 0.0000545120 uM-Replicate_1W530-Activity at 0.0001296798 uM-Replicate_1W530-Activity at 0.0003000028 uM-Replicate_1W530-Activity at 0.0006177381 uM-Replicate_1W530-Activity at 0.00171 uM-Replicate_1W530-Activity at 0.00519 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.349 uM-Replicate_1W530-Activity at 1.067 uM-Replicate_1W530-Activity at 3.267 uM-Replicate_1W530-Activity at 8.391 uM-Replicate_1W530-Activity at 18.95 uM-Replicate_1W530-Activity at 42.44 uM-Replicate_1W530-Activity at 92.40 uM-Replicate_1W530-Activity at 240.3 uM-Replicate_1W530-Activity at 872.4 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10004-7.0159-0.28761.01321.44170.0888-9.1268-1.0522-7.4421-2.13092.3-0.6113-7.015910004-3.4056
Inactive10004-3.011-1.145-2.4844-1.55333.485-0.204-2.4902-1.54362.3767-6.3498-2.685-3.011100040.7393
Inactive10004-0.47-2.8951-3.2523-3.7349-2.26785.50733.05993.31041.24725.2625-0.1696-0.4710004-1.555
Inactive10004-0.09036.7111-0.5976-0.3144-0.47654.1544-6.4709-0.4438-7.8642.2606-1.579-0.0903100040.228
Inconclusive10004-0.2489-6.5215-0.8591-0.5168-7.3815-0.3741.3251-4.3898-1.81870-5.0418-0.24890Single point of activity-4.94454.95490.8866-44.0901-1.7908-30 0 0 0 0 0 0 0 0 0 1 12.9202
Inactive10004-5.6294-14.3173-2.7201-11.2343-4.43723.4425-5.249628.2483-6.79752.1333-6.1463-5.629410-8.24452.33320.5422-2-14.519340 0 0 0 0 0 0 0 0 0 0 1-7.0593
Inactive10004-4.8656-4.3458-5.475-4.89231.908812.6287-0.6734-6.886-6.7235-12.2506-0.9244-4.865610004-0.1056
Inactive100042.05360.3109-7.7771-4.05191.735913.82374.1529-1.641-6.3339-7.8549-1.84152.053610-8.54450.20.35041.5-15.408240 0 0 0 0 0 0 0 0 0 0 01.5023
Inactive100041.8357-3.8712-4.59684.9056-2.4421-0.4821-0.70024.091-5.05424.7764-0.18731.835710-6.84454.95490.3731-1.2664840 0 0 0 0 0 0 0 0 0 0 0-6.472
Inconclusive10-8.44454.95490.4825-0.97971140 0 0 0 0 0 0 0 0 0 0 0-2.985812.2192-7.4831-2.76110.9594.608-1.19161.5553-4.61891.86440.8695-2.98580Complete curve; partial efficacy; poor fit-8.44454.95490.854-2.188620-1.40 0 0 0 0 0 0 0 0 0 0 0-3.7347
Inactive10-7.69454.95490.30740-6.674740 0 0 0 0 0 0 0 0 0 0 16.9665-0.2746-13.4789-0.7541.4976-6.63441.89750.04562.39343.2814-4.07626.966510004-1.252
Inactive10004-0.47391.766-10.94371.36752.373-9.08121.0872-1.62221.10851.03521.2078-0.473910004-1.5827
Inactive10-4.44452.40640.9192-16.0230.540 0 0 0 0 0 0 0 0 0 0 0-13.76922.63221.58520.43591.6531-1.4042-0.73890.9511-0.33230.0369-10.5155-13.769210-4.19454.95490.57139-3.14940 0 0 0 0 0 0 0 0 0 0 07.2634
Inactive100048.62161.66121.39551.5105-8.28851.1474-1.52842.0426-0.73990.4137-1.85788.621610004-2.0298
Inactive10004-4.4756-0.29490.23863.43141.14790.7678-0.0067-0.6507-5.9741-0.2067-0.9416-4.475610004-3.061
Inactive100045.8601-2.39410.0423-2.0754.7846.2997-0.85951.393-3.01113.55965.32115.860110004-9.2067
Inconclusive10-4.24454.95490.427210.5-2.309340 0 0 0 0 0 0 0 0 0 0 09.5331-2.85560-1.2063-0.52341.9291-1.3959-2.6682-0.0439-13.5911-0.2019.533110-4.19454.95490.4089-3.448340 0 0 0 0 0 0 0 0 0 0 07.6869
Inactive10-4.28664.95490.72825.5-1.172640 0 0 0 0 0 0 0 0 0 0 023.3828-8.06053.02756.3622-3.8991.2563-5.1797-5.777-0.78790.19013.771823.382810-4.18664.95490.6532-22.1907-340 0 0 0 0 0 0 0 0 0 0 0-18.4923
Inconclusive100045.4646-3.9154-3.2006-6.41313.52925.1932-1.12710.5761-20.3247-0.5782-7.18015.464610004-5.264
Activator45.240774.820710-7.89454.95490.36863-7.172940 0 0 0 0 0 0 0 0 0 0 1-4.09-4.1888-10.14418.5838-1.725112.80163.66663.2286-2.06960.7385-1.1706-4.090Partial curve; high efficacy-4.34453.06540.983172.728-2.09272.10 0 0 0 0 0 0 0 0 0 0 064.1
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058562
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=10%
mortality=40%
mortality=0%
mortality=40%
mortality=43.3%
mortality=13.3%
mortality=66.7%
mortality=56.7%
mortality=36.7%
mortality=100%
mortality=10%
mortality=26.7%
mortality=46.7%
mortality=33.3%
mortality=26.7%
mortality=6.7%
mortality=76.7%
mortality=26.7%
mortality=70%
mortality=16.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: CRE623
Protocol: Tox21 Assay Protocol Summary:
CRE-bla Hek 293T cells were suspended in assay medium (DMEM containing 10% dialyzed FBS, 0.1 mM NEAA, 1 mM sodium pyruvate and 25 mM HEPES) and dispensed at 2,000 cells/5 uL /well into 1536-well black wall/clear bottom plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at 37 C/5% CO2 for 18 hrs, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pintool workstation (Kalypsys, San Diego, CA). After the plates were incubated at 37 C/5% CO2 for 3 hrs, 1 uL of LiveBLAzer B/G FRET substrate (Invitrogen, Carlsbad, CA) was added to each well using Bioraptr Flying Reagent Dispenser (FRD, Aurora Discovery, San Diego, CA). The plates were incubated at room temperature for 2 h.
Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (https://www.epa.gov/comptox-tools/comptox-chemicals-dashboard) and NTP (https://cebs.niehs.nih.gov/cebs/).
Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.
Phenotype-Replicate_1Potency-Replicate_1Efficacy-Replicate_1Analysis Comment-Replicate_1W530-Activity_Score-Replicate_1W530-Curve_Description-Replicate_1W530-Fit_LogAC50-Replicate_1W530-Fit_HillSlope-Replicate_1W530-Fit_R2-Replicate_1W530-Fit_InfiniteActivity-Replicate_1W530-Fit_ZeroActivity-Replicate_1W530-Fit_CurveClass-Replicate_1W530-Excluded_Points-Replicate_1W530-Max_Response-Replicate_1W530-Activity at 0.0000060039 uM-Replicate_1W530-Activity at 0.0000137707 uM-Replicate_1W530-Activity at 0.0000545120 uM-Replicate_1W530-Activity at 0.0001296300 uM-Replicate_1W530-Activity at 0.0003002588 uM-Replicate_1W530-Activity at 0.0006197232 uM-Replicate_1W530-Activity at 0.00170 uM-Replicate_1W530-Activity at 0.00522 uM-Replicate_1W530-Activity at 0.013 uM-Replicate_1W530-Activity at 0.030 uM-Replicate_1W530-Activity at 0.068 uM-Replicate_1W530-Activity at 0.153 uM-Replicate_1W530-Activity at 0.349 uM-Replicate_1W530-Activity at 1.067 uM-Replicate_1W530-Activity at 3.267 uM-Replicate_1W530-Activity at 8.386 uM-Replicate_1W530-Activity at 18.95 uM-Replicate_1W530-Activity at 42.46 uM-Replicate_1W530-Activity at 92.41 uM-Replicate_1W530-Activity at 240.3 uM-Replicate_1W530-Activity at 872.4 uM-Replicate_1W530-Activity at 1849.0 uM-Replicate_1W530-Activity at 4135.0 uM-Replicate_1W530-Activity at 9246.0 uM-Replicate_1W530-Activity at 20670.0 uM-Replicate_1W530-Activity at 46230.0 uM-Replicate_1Ratio-Activity_Score-Replicate_1Ratio-Curve_Description-Replicate_1Ratio-Fit_LogAC50-Replicate_1Ratio-Fit_HillSlope-Replicate_1Ratio-Fit_R2-Replicate_1Ratio-Fit_InfiniteActivity-Replicate_1Ratio-Fit_ZeroActivity-Replicate_1Ratio-Fit_CurveClass-Replicate_1Ratio-Excluded_Points-Replicate_1Ratio-Max_Response-Replicate_1
Inactive10004-0.9548-0.4195-0.08090.01770.7848-1.9753-7.8495-0.2201-5.8525-0.1843-6.667-6.1435-0.8948-0.9548100040.4943
Inconclusive33.491535.467210Single point of activity-4.47514.95490.843234-1.467230 0 0 0 0 0 0 0 0 0 0 0 0 0 031.5847-0.2053.1711-0.15032.02621.8413-4.6774-6.6393-0.2496-0.3165-2.4959-5.1038-6.43831.5847100040.7055
Fluorescent21.1317233.52310Partial curve; high efficacy-4.67511.66040.9916233.382-0.14082.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0187.9080.2599-1.6287-1.3781-0.2984-4.561-5.7662-0.1876-0.89793.775318.200944.8649106.298187.90810004-7.3866
Inactive10-9.12514.95490.3604-3.3986940 0 0 0 0 0 0 0 0 0 0 0 0 0 0-3.97486.1565-4.2866-4.2034-1.1608-2.7993-8.2488-3.77590.147-6.6878-0.72651.7247-4.6409-3.9748100040.7006
Inactive10004-2.523-0.126-0.55750.26870.577-0.4465-1.82971.4459-0.8687-0.2229-1.2617-1.1583-2.804-2.523100040.1481
Inactive10004-3.3158-2.46060.8744-2.4805-1.96530.2783-2.1155-3.1759-0.73280.0273-2.7411-1.1742-2.5861-3.3158100040.3542
Inactive10004-6.3298-3.0655-0.5983-3.9559-3.2297-0.1472-0.9072-0.8472-0.4548-2.3342-4.8197-0.9701-5.2874-6.3298100040.0515
Inactive10004-1.6718-2.7534-3.0434-3.2368-0.5266-0.94970.8324-0.4991-0.1271-2.3961-5.9765-2.88891.3265-1.671810004-0.8308
Inactive100040.2704-0.01130.2093-0.13591.8534-1.9442-1.318-1.36660.26060.3476-0.5964-4.328-0.650.2704100040.2962
Inactive100046.1074-1.09610.1205-0.9377-0.83138.31174.16744.893111.21568.51340.08540.32950.12876.107410004-1.6275
Inconclusive66.265742.352310Partial curve; partial efficacy; poor fit-4.17872.18760.744138.0307-4.32152.40 0 0 0 0 0 0 0 0 0 0 0 0 0 029.2246-1.7761-13.0089-0.6771-0.1398-0.17050.3188-8.468-7.9781-16.97650.4529-0.721710.880929.224610004-3.7076
Fluorescent28.616390.842810Partial curve; high efficacy-4.54341.10.981890.3256-0.51722.10 0 0 0 0 0 0 0 0 0 0 0 0 0 071.8878-4.4616-0.0053-3.23970.62975.4330.79530.3464.285511.413917.470133.335455.296271.8878100044.8243
Inconclusive34.66854.985810Partial curve; partial efficacy-4.46011.10.947255.96930.98352.20 0 0 0 0 0 0 0 0 0 0 0 0 0 046.8430.3409-1.0852-0.7636-0.33174.23040.81593.05980.71718.24410.756619.145128.547346.84310004-3.0992
Inactive100040.2088-0.50992.4533-1.9209-0.41840.4617-1.05255.94946.28828.7636-0.5450.9216-2.79590.208810004-1.4861
Inconclusive49.734642.262210Partial curve; partial efficacy-4.303310.807245.23142.96912.20 0 0 0 0 0 0 0 0 0 0 0 0 0 039.7015-0.61882.84480.88810.00942.76685.875211.958.22448.9497.06849.448122.15539.701510004-4.3489
Inconclusive30.869639.274510Partial curve; partial efficacy-4.51052.63840.979938.9369-0.33752.20 0 0 0 0 0 0 0 0 0 0 0 0 0 038.3807-0.22181.8163-0.7660.9433-1.62850.7273-1.86440.5114-1.39731.36159.830428.899138.380710004-3.1002
Inconclusive62.725631.99510Partial curve; partial efficacy; poor fit-4.20263.24750.808229-2.9952.40 0 0 0 0 0 0 0 0 0 0 0 0 0 023.8094-4.1625-1.3901-1.5226-0.3825-8.32920.3951-6.4986-0.4749-5.7267-0.3547-1.45245.496723.809410004-4.0375
Inactive10-4.39591.69240.5803-7.38343.540 0 0 0 0 0 0 0 0 0 0 0 0 0 0-7.8195-0.15651.02455.34581.68774.78684.9925.87394.32077.04250.0148-0.2167-0.2419-7.8195100040.8078
Inactive10-5.99513.92950.3374-3.0208240 0 0 0 0 0 0 0 0 0 0 0 0 0 0-6.7098-0.61051.9344.08050.45173.65393.7594-0.97033.256-6.2855-0.62940.2278-0.9853-6.7098100040.5022
Inactive10-4.06410.80.6276240.821840 0 0 0 0 0 0 0 0 0 0 0 0 0 017.14390.83390.9785-2.37282.60513.2312-0.1354-1.67722.75114.08237.28953.67335.072317.143910004-1.6432
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058563
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=63.3%
mortality=100%
mortality=50%
mortality=100%
mortality=90%
mortality=66.7%
mortality=100%
mortality=100%
mortality=93.3%
mortality=100%
mortality=56.7%
mortality=86.7%
mortality=100%
mortality=86.7%
mortality=50%
mortality=0%
mortality=100%
mortality=40%
mortality=93.3%
mortality=56.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：824 靶标：
External ID: P53MS574
Protocol: Please refer to other AIDs 1963577 and 1963579 for detailed assay protocols.
Comment: This summary is written for the purposes of summarizing the compound activities from the project combining the results from both the p53 with human microsomes agonist mode assay (AID 1963577), cell viability counter screen (AID 1963579), and auto fluorescence counter screens (AID 720687, 720685, 720678, and 720681). For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Potency and efficacy were used for determining relative score. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 5 and 30 determined by phenotype.

Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).
Activity SummaryRatio ActivityRatio Potency (uM)Ratio Efficacy (%)530 nm Activity530 nm Potency (uM)530 nm Efficacy (%)460 nm Activity460 nm Potency (uM)460 nm Efficacy (%)Viability ActivityViability Potency (uM)Viability Efficacy (%)Blue (460 nm) auto fluorescence outcomeSample Source
active agonistactive agonist1.217408778.37631949inconclusive agonistactive agonist0.64630334178.39811596inactive0inactiveLightBiologicals
active agonistactive agonist0.43195290759.28553099active agonist0.91292773444.30993466active agonist0.55433172482.63203296inactive0inactiveLightBiologicals
active agonistactive agonist1.92946276175.72635936inconclusive agonistactive agonist1.39241833793.4523553inactive0inactiveLightBiologicals
active agonistactive agonist0.90676599358.50333518active agonist0.30731181552.96240355active agonist0.50725702284.98953543inactive0inactiveLightBiologicals
active agonistactive agonist0.46322605451.84457808active agonist0.58316704959.08400159active agonist0.56121117687.34471148inactive0inconclusiveCrescent
active agonistactive agonist3.97431503881.35179825inconclusive antagonist6.298864848-55.06041593inconclusive agonistactive antagonist8.897383087-112.1712623inactiveMicrosource
active agonistactive agonist2.57297994471.82694939inconclusive agonistactive agonist1.5623190775.01686917inactive0inactiveLightBiologicals
active agonistactive agonist0.96702210456.88216128inconclusive agonistactive agonist0.813647772.2886186inactive0inactiveLightBiologicals
active agonistactive agonist2.16489282570.10936057inconclusive agonist0.16234405951.55911786active agonist0.78301437374.08029793inactive0inactiveSIGMA
active agonistactive agonist1.18648510457.37963601active agonist2.1099020365.82498706active agonist1.30595723699.20329811inactive0inactiveSequoia
active agonistactive agonist0.94245861853.83876935inactive0active agonist1.12011416783.34522444inactive0inactivePharmaron
active agonistactive agonist1.13670862258.22057975active agonist0.38813471546.97356994active agonist0.69021197284.87369086inactive0inactiveSigmaAldrich
active agonistactive agonist1.37140703260.17931711inconclusive agonist8.16895252360.48218607active agonist3.94003160970.47314257inactive0inactiveFisher
active agonistactive agonist1.30131434158.4681202inconclusive agonistactive agonist0.88657513973.04049532inactive0inconclusiveSIGMA
active agonistactive agonist0.43195290746.46415354active agonist1.02432176549.29568673active agonist0.57601845974.36852288inactive0Sigma Chemical Company
active agonistactive agonist2.1099020362.60069161inconclusive agonistactive agonist1.20947145569.12030947inactive0inactiveSIGMA
active agonistactive agonist3.97431503876.85083297inconclusive agonist0.0792980148.75406392active agonist1.844713627108.3175397inactive0inactiveChemos
active agonistactive agonist4.07789839875.41728704inconclusive agonistactive agonist5.54331724488.76279206inactive0inactiveLightBiologicals
active agonistactive agonist3.23918983670.70756618inconclusive agonistactive agonist4.40321340175.21515029inactive0inactiveLightBiologicals
active agonistactive agonist3.84978433576.47198713inconclusive agonistactive agonist2.29317078985.70280133inactive0inactiveSIGMA
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源：ChEMBL 靶标：Leptinotarsa decemlineata
External ID: CHEMBL3058564
Protocol: N/A
Comment: Journal: Ind Crops Prod
Year: 2007
Volume: 26
Issue: 3
First Page: 278
Last Page: 297
DOI: 10.1016/j.indcrop.2007.03.009

Target ChEMBL ID: CHEMBL613217
ChEMBL Target Name: Leptinotarsa decemlineata
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
mortality=43.3%
mortality=63.3%
mortality=46.7%
mortality=73.3%
mortality=83.3%
mortality=63.3%
mortality=96.7%
mortality=86.7%
mortality=93.3%
mortality=100%
mortality=36.7%
mortality=70%
mortality=83.3%
mortality=76.7%
mortality=40%
mortality=0%
mortality=100%
mortality=33.3%
mortality=80%
mortality=46.7%

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