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92-61-5 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:The Scripps Research Institute Molecular Screening Center 靶标:mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External ID: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
Protocol: Assay Overview:

The purpose of this assay is to identify compounds that activate heterodimer formation between the mu (OPRM1) and delta (OPRD1) opioid receptors, resulting in membrane recruitment of beta-arrestin. The assay monitors GPCR-beta-arrestin proximity using low affinity fragment complementation of beta-galactosidase (beta-gal). This assay employs U2OS cells which express OPRD1, OPRM1 fused to a beta-gal peptide fragment (enzyme donor), and beta-arrestin fused to the complementary beta-gal fragment (enzyme acceptor). Cells are incubated with test compound, followed by measurement of well luminescence. As designed, compounds that induce formation of OPRD1 homodimers or OPRM1-OPRD1 (Mu-Delta) heterodimers will cause beta-arrestin recruitment, resulting in reconstitution of the beta-gal holoenzyme. The reconstituted holoenzyme can then catalyze the hydrolysis of a substrate which yields a chemiluminescent signal, resulting in increased well luminescence. Deltorphin B will be used as the high (100% RLU) control for agonists, and wells containing cells treated with DMSO will be used as the low (0% RLU) control. Compounds were tested in singlicate at a final nominal concentration of 9.3 uM.

Protocol Summary:

The U2OS-OPRM1-OPRD1 (Mu-Delta) cell line was routinely cultured in T-175 sq cm flasks at 37 C and 95% relative humidity (RH). The growth media consisted of a 1:1 mixture of Ham's F-12 Nutrient Media (F-12) and Dulbecco's Modified Eagle Media (DMEM) supplemented with 10% v/v heat-inactivated certified fetal bovine serum, 25 mM HEPES, 250 ug/mL Geneticin, 250 ug/mL Hygromycin B, 0.25 ug/mL Puromycin and 1X antibiotic mix (penicillin, streptomycin, and neomycin).

The day before the assay 1000 cells in 3 uL of cell plating media were seeded into each well of 1536 well microtiter plates and allowed to incubate at 37 C, 5% CO2, and 95 % RH for 23 hours. Next, 28 nL of test compound in DMSO, Deltorphin B (0.9 uM final concentration) in DMSO, or DMSO alone were dispensed to the appropriate wells. The plates were then incubated for 3 hours at 37 C, 5% CO2, and 95 % RH. The assay was started by adding 2 uL of PathHuntertrade mark reagent (prepared according to the manufacturer's protocol); followed by 1 hour incubation at room temperature. Then, Well Luminescence was read on the ViewLux plate reader

The percent activation for each compound was calculated as follows:

% Activation = ( ( Ratio_Test_Compound - Median_Ratio_Low_Control ) / ( Median_Ratio_High_Control - Median_Ratio_Low_Control ) ) * 100

Where:

High_Control is defined as wells containing cells, Deltorphin B and DMSO.
Test_Compound is defined as wells containing cells, test compounds and DMSO.
Low_Control is defined as wells containing cells and DMSO.

A mathematical algorithm was used to determine nominally activating compounds in the primary screen. Two values were calculated: (1) the average percent activation of all compounds tested, and (2) three times their standard deviation. The sum of these two values was used as a cutoff parameter, i.e. any compound that exhibited greater % activation than the cutoff parameter was declared active.

PubChem Activity Outcome and Score:

The reported PubChem Activity Score has been normalized to 100% observed primary activation. Negative % activation values are reported as activity score zero.

The PubChem Activity Score range for active compounds is 100-2, and for inactive compounds 2-0.

List of Reagents:

PathHuntertrade mark B-arrestin recruitment assay, containing the U2OS OPRM1 OPRD1 Beta-arrestin cell line; PathHunter Detection Kit (DiscoveRx, part, 93-0558C3)
Ham's F-12 media (Invitrogen, part 11765-054)
DMEM media (Invitrogen, part 11995-073)
Detachin (Genlantis, part T100100)
Heat Inactivated Fetal Bovine Serum (Invitrogen, part 10082-147)
Puromycin (Invitrogen, part A11138-02)
Hygromycin B (Invitrogen, part 10687-010)
Geneticin (Invitrogen, part 10131-027)
100X Penicillin-Streptomycin-Neomycin mix (Invitrogen, part 15640-055)
T-175 tissue culture flasks (Nunc, part 159910)
Agonist: Deltorphin B (Anaspec, part 62683)
1536-well plates (Greiner, part 789173)
Comment: Due to the increasing size of the MLPCN compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, and compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the MLSMR.
Activation at 9.3 uM
4.41
4.41
4.41
4.41
4.41
4.41
4.41
4.41
4.41
4.41
4.4
4.4
4.4
4.4
4.4
4.4
4.4
4.4
4.4
4.4
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:HT-1080
External ID: CHEMBL1001042
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1588
Last Page: 1590
DOI: 10.1021/np040046w

Target ChEMBL ID: CHEMBL614580
ChEMBL Target Name: HT-1080
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
36IC50=36000nM
30.6IC50=30600nM
0.012IC50=12nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:HL-60
External ID: CHEMBL1001041
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1588
Last Page: 1590
DOI: 10.1021/np040046w

Target ChEMBL ID: CHEMBL383
ChEMBL Target Name: HL-60
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
11.3IC50=11300nM
11.5IC50=11500nM
0.01IC50=10nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:The Scripps Research Institute Molecular Screening Center 靶标:muscarinic acetylcholine receptor M1 [Homo sapiens]
External ID: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
Protocol: Assay Overview:

The purpose of this assay is to identify compounds that act as agonists of the human M1 muscarinic receptor (CHRM1; M1). In this assay, CHO-K1 cells stably expressing human M1 are loaded, intracellularly with the calcium indicator dye, Fluo-8, followed by treatment with agonist control or test compounds. As designed, compounds that act as CHRM1 agonists will increase intracellular calcium mobilization, resulting in increased relative fluorescence of the indicator dye and well fluorescence. Compounds are tested in singlicate at a final nominal concentration of 3 uM.

Protocol Summary:

The CHO-hM1 cell line was routinely cultured in T-175 sq cm flasks at 37 C and 95% relative humidity (RH). The growth media consisted of Ham's F-12 Nutrient Media (F-12) supplemented with 10% v/v heat-inactivated qualified fetal bovine serum, 20 mM HEPES, 50 ug/mL Geneticin, and 1X antibiotic mix (penicillin and streptomycin).

The day before the assay 3000 cells in 3 uL of growth media were seeded into each well of 1536 well microtiter plates and allowed to incubate at 37 C, 5% CO2, and 95 % RH for 17-24 hours. Next, 2 uL of the fluorogenic Fluo-8 intracellular calcium indicator mixture (prepared according to the manufacturer's protocol) was added to each well. Plates were then incubated for 1 hour at 37 C, 5% CO2, and 95 % RH, followed by 30 minute incubation at room temperature. Then, 15 nL of test compound in DMSO were dispensed to appropriate wells. The assay was started by performing a basal read of plate fluorescence (470-495 nm excitation and 515-575 nm emission) for 5 seconds on the FLIPR Tetra (Molecular Devices). Then a real time fluorescence measurement was immediately performed for the remaining 140 seconds of the assay. A ratio for each well was calculated to normalize assay data, according to the following mathematical expression:

Ratio = I_Max / I_Min

Where:

I_Max represents the maximum measured fluorescence emission intensity over the 140 second read.
I_Min represents the minimum (basal) measured fluorescence emission intensity before compound was added.

The percent activation was calculated from the median ratio as follows:

%_Activation = ( ( Ratio_Test_Compound - Median_Ratio_Low_Control ) / ( Median_Ratio_High_Control - Median_Ratio_Low_Control ) ) * 100

Where:

Test_Compound is defined as wells containing test compound.
Low_Control is defined as wells containing DMSO.
High_Control is defined as wells containing Acetylcholine (EC100) and DMSO.

PubChem Activity Outcome and Score:

A mathematical algorithm was used to determine nominally activating compounds in the primary screen. Two values were calculated for each assay plate: (1) the average percent activation of test compound wells and (2) three times their standard deviation. The sum of these two values was used as a cutoff parameter for the entire run, i.e. any compound that exhibited greater % activation than the entire screen's cutoff parameter was declared active.

The reported PubChem Activity Score has been normalized to 100% observed primary activation. Negative % activation values are reported as activity score zero.

The PubChem Activity Score range for active compounds is 100-1, and for inactive compounds 1-0.

List of Reagents:

Cell line: Chinese Hamster Ovary (CHO) cells containing hM1 receptor; (Conn Lab)
Calcium sensitive dye: Fluo-8 No Wash Calcium Assay Kit; (AAT Bioquest, part 36316)
Growth media: Ham's F-12; 10% FBS, 20mM HEPES, 50 ug/mL G418
Assay media: Ham's F-12, 10% FBS, 20 mM HEPES
Assay plates: Aurora black/clear 1536well FLIPR plate; (Aurora, part 00019326)
Probenecid: 250 mM (pH 8.0); (Sigma P8761)
Agonist: Acetylcholine (50 mM stock in water); Sigma A9187
Comment: Due to the increasing size of the MLPCN compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, and compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the MLSMR.
Activation at 3 uM
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
-1.07
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:LoVo
External ID: CHEMBL1001044
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1588
Last Page: 1590
DOI: 10.1021/np040046w

Target ChEMBL ID: CHEMBL614721
ChEMBL Target Name: LoVo
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
40IC50>40000nM
19.6IC50=19600nM
13.2IC50=13200nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:LoVo
External ID: CHEMBL1001043
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1588
Last Page: 1590
DOI: 10.1021/np040046w

Target ChEMBL ID: CHEMBL614721
ChEMBL Target Name: LoVo
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
13.9IC50=13900nM
16.4IC50=16400nM
0.2IC50=200nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:CCRF S-180
External ID: CHEMBL979501
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1979
Volume: 42
Issue: 3
First Page: 274
Last Page: 278
DOI: 10.1021/np50003a005

Target ChEMBL ID: CHEMBL614027
ChEMBL Target Name: CCRF S-180
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:L1210
External ID: CHEMBL979500
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1979
Volume: 42
Issue: 3
First Page: 274
Last Page: 278
DOI: 10.1021/np50003a005

Target ChEMBL ID: CHEMBL386
ChEMBL Target Name: L1210
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:CA-755
External ID: CHEMBL979502
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1979
Volume: 42
Issue: 3
First Page: 274
Last Page: 278
DOI: 10.1021/np50003a005

Target ChEMBL ID: CHEMBL613543
ChEMBL Target Name: CA-755
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
T/C=48%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL1001055
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeStandard RelationStandard ValueStandard Units
Activity=36%
Activity=42%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:U-937
External ID: CHEMBL2216511
Protocol: N/A
Comment: Journal: Bioorg. Med. Chem.
Year: 2012
Volume: 20
Issue: 18
First Page: 5537
Last Page: 5549
DOI: 10.1016/j.bmc.2012.07.043

Target ChEMBL ID: CHEMBL612794
ChEMBL Target Name: U-937
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityActive
ActivityActive
ActivityActive
ActivityActive
ActivityActive
ActivityNot Active
ActivityNot Active
ActivityActive
ActivityActive
ActivityNot Active
ActivityActive
ActivityActive
ActivityNot Active
ActivityNot Active
ActivityActive
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Polyphenol oxidase 2
External ID: CHEMBL4186864
Protocol: N/A
Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 2
First Page: 509
Last Page: 515
DOI: 10.1016/j.bmc.2017.12.011

Target ChEMBL ID: CHEMBL3318
ChEMBL Target Name: Tyrosinase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned
Standard TypeStandard UnitsActivity Comment
Inhibition%Active
Inhibition%Not Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Active
Inhibition%Not Active
Inhibition%Active
Inhibition%Not Active
Inhibition%Not Active
Inhibition%Active
Inhibition%Active
Inhibition%Not Active
Inhibition%Not Active
Inhibition%Not Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Aorta
External ID: CHEMBL975618
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1999
Volume: 62
Issue: 6
First Page: 833
Last Page: 837
DOI: 10.1021/np980471n

Target ChEMBL ID: CHEMBL613606
ChEMBL Target Name: Aorta
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
Activity=88.4%
Activity=93.6%
Activity=13.6%
Activity=28.6%
Activity=36.1%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:P388
External ID: CHEMBL979499
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1979
Volume: 42
Issue: 3
First Page: 274
Last Page: 278
DOI: 10.1021/np50003a005

Target ChEMBL ID: CHEMBL389
ChEMBL Target Name: P388
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
T/C=130%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Polyphenol oxidase 2
External ID: CHEMBL4186865
Protocol: N/A
Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 2
First Page: 509
Last Page: 515
DOI: 10.1016/j.bmc.2017.12.011

Target ChEMBL ID: CHEMBL3318
ChEMBL Target Name: Tyrosinase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned
Standard TypeStandard RelationStandard ValueStandard Units
Inhibition>30%
Inhibition>30%
Inhibition>30%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:NON-PROTEIN TARGET
External ID: CHEMBL979498
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1979
Volume: 42
Issue: 3
First Page: 274
Last Page: 278
DOI: 10.1021/np50003a005

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Polyunsaturated fatty acid 5-lipoxygenase
External ID: CHEMBL916998
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2007
Volume: 70
Issue: 5
First Page: 859
Last Page: 862
DOI: 10.1021/np0605539

Target ChEMBL ID: CHEMBL215
ChEMBL Target Name: Arachidonate 5-lipoxygenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
100IC50>100000nM
9.2IC50=9200nM
5.9IC50=5900nM
100IC50>100000nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:U-937
External ID: CHEMBL2209398
Protocol: N/A
Comment: Journal: Bioorg. Med. Chem.
Year: 2012
Volume: 20
Issue: 18
First Page: 5537
Last Page: 5549
DOI: 10.1016/j.bmc.2012.07.043

Target ChEMBL ID: CHEMBL612794
ChEMBL Target Name: U-937
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
2000CC50>2000000nM
2000CC50>2000000nM
2000CC50>2000000nM
70.2CC50=70200nM
2000CC50>2000000nM
2000CC50>2000000nM
2000CC50>2000000nM
76CC50=76000nM
2000CC50>2000000nM
1289CC50=1289000nM
2000CC50>2000000nM
2000CC50>2000000nM
107.5CC50=107500nM
2000CC50>2000000nM
2000CC50>2000000nM
1000CC50>1000000nM
2000CC50>2000000nM
2000CC50>2000000nM
2000CC50>2000000nM
734.3CC50=734300nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965899
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeActivity Comment
ActivityDose-dependent effect
ActivityDose-dependent effect
ActivityDose-dependent effect
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Polyunsaturated fatty acid lipoxygenase ALOX15
External ID: CHEMBL916999
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2007
Volume: 70
Issue: 5
First Page: 859
Last Page: 862
DOI: 10.1021/np0605539

Target ChEMBL ID: CHEMBL4358
ChEMBL Target Name: Arachidonate 15-lipoxygenase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
1.12IC50=1120nM
0.76IC50=760nM
0.52IC50=520nM
15.1IC50=15100nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:U-937
External ID: CHEMBL2209399
Protocol: N/A
Comment: Journal: Bioorg. Med. Chem.
Year: 2012
Volume: 20
Issue: 18
First Page: 5537
Last Page: 5549
DOI: 10.1016/j.bmc.2012.07.043

Target ChEMBL ID: CHEMBL612794
ChEMBL Target Name: U-937
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
710.9IC50=710900nMOutside typical range
627.7IC50=627700nMOutside typical range
316.5IC50=316500nMOutside typical range
142.9IC50=142900nMOutside typical range
2000IC50>2000000nMOutside typical range
2000IC50>2000000nMOutside typical range
975.9IC50=975900nMOutside typical range
97.4IC50=97400nM
2000IC50>2000000nMOutside typical range
589.9IC50=589900nMOutside typical range
212.7IC50=212700nMOutside typical range
2000IC50>2000000nMOutside typical range
143.1IC50=143100nMOutside typical range
2000IC50>2000000nMOutside typical range
2000IC50>2000000nMOutside typical range
453.7IC50=453700nMOutside typical range
2000IC50>2000000nMOutside typical range
736.1IC50=736100nMOutside typical range
2000IC50>2000000nMOutside typical range
771.3IC50=771300nMOutside typical range
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Prostaglandin G/H synthase 2
External ID: CHEMBL917000
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2007
Volume: 70
Issue: 5
First Page: 859
Last Page: 862
DOI: 10.1021/np0605539

Target ChEMBL ID: CHEMBL230
ChEMBL Target Name: Cyclooxygenase-2
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
100IC50>100000nM
73.9IC50=73900nM
100IC50>100000nM
100IC50>100000nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:HepG2
External ID: CHEMBL2340231
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL395
ChEMBL Target Name: HepG2
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityActive
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965901
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeActivity Comment
ActivityNot Active
ActivityNot Active
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:HepG2
External ID: CHEMBL2340230
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL395
ChEMBL Target Name: HepG2
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityActive
ActivityActive
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965900
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeActivity Comment
ActivityNot Active
ActivityNot Active
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965895
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeStandard RelationStandard ValueStandard Units
Activity=22%
Activity=26%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965894
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeStandard RelationStandard ValueStandard Units
Activity=3%
Activity=2%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:NON-PROTEIN TARGET
External ID: CHEMBL2340234
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
Activity=3.3equiv
Activity=0.4equiv
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965896
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeStandard RelationStandard ValueStandard Units
Activity=15%
Activity=14%
Activity=76%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Agrobacterium tumefaciens
External ID: CHEMBL1015629
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1988
Volume: 51
Issue: 2
First Page: 307
Last Page: 308
DOI: 10.1021/np50056a018

Target ChEMBL ID: CHEMBL612504
ChEMBL Target Name: Agrobacterium tumefaciens
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 UnitsActivity Comment
Inhibition=20%
InhibitionNot Active
Inhibition=44%
Inhibition=44%
Inhibition=51%
InhibitionNot Active
InhibitionNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340225
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
Inhibition=157.8%Outside typical range
Inhibition=148.6%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:SK-MEL3
External ID: CHEMBL5260358
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: ACS Med Chem Lett
Year: 2023
Volume: 14
Issue: 5
First Page: 599
Last Page: 605
DOI: 10.1021/acsmedchemlett.3c00019

Target ChEMBL ID: CHEMBL614920
ChEMBL Target Name: SK-MEL3
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard Units
1.5IC50=1500nM
0.58IC50=580nM
6.8IC50=6800nM
1.85IC50=1850nM
1.7IC50=1700nM
4.73IC50=4730nM
0.93IC50=930nM
1.9IC50=1900nM
4.1IC50=4100nM
0.05IC50=50nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:U-937
External ID: CHEMBL2209391
Protocol: N/A
Comment: Journal: Bioorg. Med. Chem.
Year: 2012
Volume: 20
Issue: 18
First Page: 5537
Last Page: 5549
DOI: 10.1016/j.bmc.2012.07.043

Target ChEMBL ID: CHEMBL612794
ChEMBL Target Name: U-937
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:P388
External ID: CHEMBL1015628
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 1988
Volume: 51
Issue: 2
First Page: 307
Last Page: 308
DOI: 10.1021/np50056a018

Target ChEMBL ID: CHEMBL389
ChEMBL Target Name: P388
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
T/C=133%
T/C=145%
T/C=145%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340224
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard UnitsActivity Comment
Inhibition%Not Active
Inhibition%Not Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL5260357
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: ACS Med Chem Lett
Year: 2023
Volume: 14
Issue: 5
First Page: 599
Last Page: 605
DOI: 10.1021/acsmedchemlett.3c00019
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
1.6IC50=1600nM
2.5IC50=2500nM
12.53IC50=12530nM
2.95IC50=2950nM
25.84IC50=25840nM
78.88IC50=78880nM
27.4IC50=27400nM
686.1IC50=686100nMOutside typical range
3.05IC50=3050nM
216.1IC50=216100nMOutside typical range
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL5260360
Protocol: N/A
Comment: Journal: ACS Med Chem Lett
Year: 2023
Volume: 14
Issue: 5
First Page: 599
Last Page: 605
DOI: 10.1021/acsmedchemlett.3c00019
Standard TypeStandard RelationStandard Value
Ratio IC50=4.37
Ratio IC50=9.9
Ratio IC50=0.29
Ratio IC50=1.1
Ratio IC50=4.3
Ratio IC50=1.8
Ratio IC50=1.6
Ratio IC50=15.2
Ratio IC50=16.7
Ratio IC50=29.4
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:The Scripps Research Institute Molecular Screening Center 靶标:muscarinic acetylcholine receptor M1 [Homo sapiens]
External ID: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
Protocol: Assay Overview:

The purpose of this assay is to identify compounds that act as positive allosteric modulators (PAMs) and increase activity of the human M1 muscarinic receptor (CHRM1; M1) in cells pre-treated with a known agonist. In this assay, CHO-K1 cells stably expressing human M1 are loaded with the Fluo-8 calcium indicator dye, followed by addition of test compounds and subsequent treatment with the activator acetylcholine at a concentration that results in 20% activation (EC20). As designed, compounds that act as CHRM1 PAMs will increase calcium mobilization, resulting in increased intracellular calcium and relative fluorescence of the indicator dye beyond that of the EC20 of acetylcholine. Compounds are tested in singlicate at a final nominal concentration of 3 micromolar.

Protocol Summary:

The CHO-hM1 cell line was routinely cultured in T-175 sq cm flasks at 37 degrees C and 95% relative humidity (RH). The growth media consisted of Ham's F-12 Nutrient Media (F-12) supplemented with 10% v/v heat-inactivated qualified fetal bovine serum, 20 mM HEPES, 50 micrograms/mL Geneticin, and 1X antibiotic mix (penicillin and streptomycin).

The day before the assay 3000 cells in 3 microliters of growth media were seeded into each well of 1536 well microtiter plates and allowed to incubate at 37 degrees C, 5% CO2, and 95 % RH for 17-24 hours. Next, 2 microliters of the fluorogenic Fluo-8 intracellular calcium indicator mixture (prepared according to the manufacturer's protocol) was added to each well. Plates were then incubated for 1 hour at 37 degrees C, 5% CO2, and 95 % RH, followed by 30 minute incubation at room temperature. Then, 15 nL of test compound in DMSO were transferred to appropriate wells. The assay was started by performing a basal read of plate fluorescence (470-495 nm excitation and 515-575 nm emission) for 5 seconds on the FLIPR Tetra (Molecular Devices) prior to all wells being treated with an EC20 concentration of acetylcholine. Then a real time fluorescence measurement was immediately performed for the remaining 140 seconds of the assay. A ratio for each well was calculated to normalize assay data, according to the following mathematical expression:

Ratio = I_Max / I_Min

Where:

I_Max represents the maximum measured fluorescence emission intensity over the 140 second read and;
I_Min represents the minimum (basal) measured fluorescence emission intensity before compound was added.

The percent activation was calculated from the median ratio as follows:

% Activation = ( ( Ratio_Test_Compound - Median_Ratio_Low_Control ) / ( Median_Ratio_High_Control - Median_Ratio_Low_Control ) ) * 100

Where:

Test_Compound is defined as wells containing test compound.
Low_Control is defined as wells containing Acetylcholine at EC20 and DMSO.
High_Control is defined as wells containing Acetylcholine (EC100) and DMSO.

A mathematical algorithm was used to determine nominally activating compounds in the primary screen. Two values were calculated for each assay plate: (1) the average percent activation of test compound wells and (2) three times their standard deviation. The sum of these two values was used as a cutoff parameter on an individual plate basis, i.e. any compound that exhibited greater % activation than the plate based cutoff parameter was declared active.

PubChem Activity Outcome and Score:

The inactive compounds of this assay have an activity score range of 0 to 78 and the active compounds have an activity score range of 50 to 100.

The reported PubChem Activity Score has been normalized to 100% observed primary activation. Negative % activation values are reported as activity score zero.

List of Reagents:

Cell line: Chinese Hamster Ovary (CHO) cells containing hM1 receptor; (Conn Lab)
Calcium sensitive dye: Fluo-8 No Wash Calcium Assay Kit; (AAT Bioquest, part 36316)
Growth media: Ham's F-12; 10% FBS, 20mM HEPES, 50?g/mL G418
Assay media: Ham's F-12, 10% FBS, 20 mM HEPES
Assay plates: Aurora black/clear 1536well FLIPR plate; (Aurora, part 00019326)
Probenecid: 250mM (pH 8.0); (Sigma P8761)
Potentiator: Acetylcholine (50mM stock in water); Sigma A9187
Comment: Due to the increasing size of the MLPCN compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, and compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the MLSMR.
Activation at 3 uM
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.75
9.74
9.74
9.74
9.74
9.74
9.74
9.74
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:U-937
External ID: CHEMBL2209389
Protocol: N/A
Comment: Journal: Bioorg. Med. Chem.
Year: 2012
Volume: 20
Issue: 18
First Page: 5537
Last Page: 5549
DOI: 10.1016/j.bmc.2012.07.043

Target ChEMBL ID: CHEMBL612794
ChEMBL Target Name: U-937
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:SK-MEL-28
External ID: CHEMBL5260359
Protocol: N/A
Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: ACS Med Chem Lett
Year: 2023
Volume: 14
Issue: 5
First Page: 599
Last Page: 605
DOI: 10.1021/acsmedchemlett.3c00019

Target ChEMBL ID: CHEMBL614919
ChEMBL Target Name: SK-MEL-28
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
3.43IC50=3430nM
1.1IC50=1100nM
1.2IC50=1200nM
0.45IC50=450nM
0.96IC50=960nM
1.07IC50=1070nM
0.98IC50=980nM
97.91IC50=97910nM
132IC50=132000nMOutside typical range
2.2IC50=2200nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340229
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeActivity Comment
ActivityNon-toxic
ActivityNon-toxic
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:The Scripps Research Institute Molecular Screening Center 靶标:RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens]
External ID: SIAE_INH_FP_1536_1X%INH PRUN
Protocol: Assay Overview:

The purpose of this biochemical assay is to identify compounds that act as inhibitors of sialic acid acetylesterase (SIAE). In this assay, SIAE protein is incubated with test compounds and fluorophosphonate-rhodamine (FP-Rh) activity-based probe. The reaction is excited with linear polarized light and the intensity of the emitted light is measured as the polarization value (mP). As designed, test compounds that act as SIAE inhibitors will prevent SIAE-probe interactions, thereby increasing the proportion of free (unbound) fluorescent probe in the well, leading to low fluorescence polarization. Compounds are tested in singlicate at a nominal test concentration of 9.66 micromolar.

Protocol Summary:

Prior to the start of the assay, 3 microliters of assay buffer (1X DPBS and 0.01% Pluronic F-127) were dispensed into column 1 thru column 3 of 1536 microtiter plates. Next, 3 microliters of assay buffer containing 0.73uM of SIAE protein were dispensed into columns 4 thru 48. Then, 39 nL of test compound in DMSO or DMSO alone (0.97% final concentration) were added to the appropriate wells and incubated for 45 minutes at 25 degrees Celsius.

The assay was started by dispensing 1.0 microliter of 300 nM FP-Rh in assay buffer to all wells. Plates were centrifuged and after 120 minutes of incubation at 25 degrees Celsius, fluorescence polarization was read on a Viewlux microplate reader (PerkinElmer, Turku, Finland) using a BODIPY TMR FP filter set and a BODIPY dichroic mirror (excitation = 525nm, emission = 598nm) for 25 seconds for each polarization plane (parallel and perpendicular).

Prior to further calculations, the following formula was used to calculate fluorescence polarization (FP):

FP = ( Raw1 - Raw2 ) / ( Raw1 + Raw2 )

Where:

Raw1 is defined as the S channel.
Raw2 is defined as the P channel.

The percent inhibition for each compound was calculated as follows:

100 *( ( Test_Compound - Median_Low_Control ) / ( Median_High_Control - Median_Low_Control ) )

Where:

Test_Compound is defined as wells containing SIAE protein in the presence of test compound and FP-Rh.
High_Control is defined as wells containing DMSO, FP-Rh but, no SIAE protein.
Low_Control is defined as the median of the wells containing test compounds.

PubChem Activity Outcome and Score:

A mathematical algorithm was used to determine nominally inhibiting compounds in the primary screen. Four values were calculated: (1) the average percent inhibition of all high controls tested plus three times the standard deviation of the high controls, (2) the average percent inhibition of all low controls tested minus three times the standard deviation of the low controls, (3) the average percent inhibition of all compounds tested between (1) and (2), and (4) three times their standard deviation. The sum of two of these values, (3) and (4), was used as a cutoff parameter, i.e. any compound that exhibited greater % inhibition/activity than the cutoff parameter was declared active.

The reported PubChem Activity Score has been normalized to 100% observed primary inhibition. Negative % inhibition values are reported as activity score zero.

The activity score range for active compounds is 100-2, for inactive 2-0.

List of Reagents:

SIAE protein (supplied by Assay Provider)
FP-Rh probe (supplied by Assay Provider)
DPBS (Mediatech, part 20-031-CV)
Pluronic F-127 (Invitrogen, part P6866)
1536-well plates (Greiner, part 789176)
Comment: Due to the increasing size of the MLPCN compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the MLSMR.
Inhibition at 9.66 uM
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
6.91
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340228
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard UnitsActivity Comment
Inhibition%Dose-dependent effect
Inhibition%Dose-dependent effect
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL965902
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2004
Volume: 67
Issue: 9
First Page: 1614
Last Page: 1616
DOI: 10.1021/np040129c
Standard TypeActivity Comment
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:NON-PROTEIN TARGET
External ID: CHEMBL1015627
Protocol: N/A
Comment: Journal: J Nat Prod
Year: 1988
Volume: 51
Issue: 2
First Page: 307
Last Page: 308
DOI: 10.1021/np50056a018

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
ED50=16ug ml-1
ED50=61ug ml-1
ED50=2.7ug ml-1
ED50=2.6ug ml-1
ED50=2.1ug ml-1
ED50=100ug ml-1
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340227
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard UnitsActivity Comment
Inhibition%Dose-dependent effect
Inhibition%Dose-dependent effect
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:RAW264.7
External ID: CHEMBL2340226
Protocol: N/A
Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 4
First Page: 615
Last Page: 620
DOI: 10.1021/np300824h

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
Inhibition=132.4%
Inhibition=126.7%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Aspergillus flavus
External ID: CHEMBL3054374
Protocol: N/A
Comment: Journal: Int J Mol Sci
Year: 2013
Volume: 14
Issue: 1
First Page: 1293
Last Page: 1309
DOI: 10.3390/ijms14011293

Target ChEMBL ID: CHEMBL614955
ChEMBL Target Name: Aspergillus flavus
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
MIC=1024ug.mL-1
MIC=2ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC=64ug.mL-1
MIC=1024ug.mL-1
MIC=128ug.mL-1
MIC=1024ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC=64ug.mL-1
MIC=32ug.mL-1
MIC=16ug.mL-1
MIC=1024ug.mL-1
MIC=512ug.mL-1
MIC=256ug.mL-1
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Aspergillus flavus
External ID: CHEMBL3054375
Protocol: N/A
Comment: Journal: Int J Mol Sci
Year: 2013
Volume: 14
Issue: 1
First Page: 1293
Last Page: 1309
DOI: 10.3390/ijms14011293

Target ChEMBL ID: CHEMBL614955
ChEMBL Target Name: Aspergillus flavus
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
MIC=1024ug.mL-1
MIC=8ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC=256ug.mL-1
MIC>=2048ug.mL-1
MIC=128ug.mL-1
MIC=1024ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC>=2048ug.mL-1
MIC=128ug.mL-1
MIC=1024ug.mL-1
MIC=16ug.mL-1
MIC=1024ug.mL-1
MIC=512ug.mL-1
MIC=256ug.mL-1