HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL1820281

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 9
First Page: 3639
Last Page: 3650
DOI: 10.1016/j.ejmech.2011.05.028

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	3.12	ug.mL-1
MIC				Not Determined
MIC	=	50	ug.mL-1
MIC	=	3.12	ug.mL-1
MIC	=	12.5	ug.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：Escherichia coli

External ID: CHEMBL4002734

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 126
First Page: 7
Last Page: 14
DOI: 10.1016/j.ejmech.2016.10.010

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.78	ug.mL-1
MIC				Not Determined
MIC	=	25	ug.mL-1
MIC	=	200	ug.mL-1
MIC	=	200	ug.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：Staphylococcus aureus

External ID: CHEMBL1820280

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 9
First Page: 3639
Last Page: 3650
DOI: 10.1016/j.ejmech.2011.05.028

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	3.12	ug.mL-1
MIC				Not Determined
MIC	=	25	ug.mL-1
MIC	=	3.12	ug.mL-1
MIC	=	0.78	ug.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：Staphylococcus aureus

External ID: CHEMBL4002736

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 126
First Page: 7
Last Page: 14
DOI: 10.1016/j.ejmech.2016.10.010

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	3.12	ug.mL-1
MIC				Not Determined
MIC	=	50	ug.mL-1
MIC	=	3.12	ug.mL-1
MIC	=	12.5	ug.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：Bacillus subtilis

External ID: CHEMBL1820363

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 9
First Page: 3639
Last Page: 3650
DOI: 10.1016/j.ejmech.2011.05.028

Target ChEMBL ID: CHEMBL359
ChEMBL Target Name: Bacillus subtilis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	<	0.39	ug.mL-1
MIC				Not Determined
MIC	=	50	ug.mL-1
MIC	=	0.78	ug.mL-1
MIC	=	6.25	ug.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：Staphylococcus aureus

External ID: CHEMBL4002735

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 126
First Page: 7
Last Page: 14
DOI: 10.1016/j.ejmech.2016.10.010

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	3.12	ug.mL-1
MIC				Not Determined
MIC	=	25	ug.mL-1
MIC	=	3.12	ug.mL-1
MIC	=	0.78	ug.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：Candida albicans

External ID: CHEMBL1820365

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 9
First Page: 3639
Last Page: 3650
DOI: 10.1016/j.ejmech.2011.05.028

Target ChEMBL ID: CHEMBL366
ChEMBL Target Name: Candida albicans
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC				Not Determined
MIC	=	1.56	ug.mL-1
MIC				Not Determined
MIC				Not Determined
MIC				Not Determined

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Candida albicans

External ID: CHEMBL4002732

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 126
First Page: 7
Last Page: 14
DOI: 10.1016/j.ejmech.2016.10.010

Target ChEMBL ID: CHEMBL366
ChEMBL Target Name: Candida albicans
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC				Not Determined
MIC	=	1.56	ug.mL-1
MIC				Not Determined
MIC				Not Determined
MIC				Not Determined

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Bacillus subtilis

External ID: CHEMBL4002737

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 126
First Page: 7
Last Page: 14
DOI: 10.1016/j.ejmech.2016.10.010

Target ChEMBL ID: CHEMBL359
ChEMBL Target Name: Bacillus subtilis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.195	ug.mL-1
MIC				Not Determined
MIC	=	50	ug.mL-1
MIC	=	0.78	ug.mL-1
MIC	=	6.25	ug.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：Escherichia coli

External ID: CHEMBL675612

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1998
Volume: 8
Issue: 21
First Page: 3007
Last Page: 3010
DOI: 10.1016/s0960-894x(98)00536-8

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Antibiotic resistance	Not Determined
Antibiotic resistance	Not Determined
Antibiotic resistance	Not Determined
Antibiotic resistance	Not Determined

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL1820279

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2011
Volume: 46
Issue: 9
First Page: 3639
Last Page: 3650
DOI: 10.1016/j.ejmech.2011.05.028

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.78	ug.mL-1
MIC				Not Determined
MIC	=	25	ug.mL-1
MIC	=	200	ug.mL-1
MIC	=	200	ug.mL-1

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：Center for Chemical Genomics, University of Michigan 靶标：N/A

External ID: TargetID_659_CEMA

Protocol: Black, standard capacity streptavidin-coated 384-well plates (Pierce 15407) were first washed with 50 L of phosphate buffer (100 mM, pH 7.0; PB7) three times using a Biotek 405 ELX plate washer. Subsequently, 5 L of biotinylated pre-miRNA substrate (500 nM final) was dispensed into the plate using a Multidrop Combi Reagent Dispenser (Thermo Scientific). Plates were then centrifuged for 1 min at 1,000 RPM (223 g), sealed with plate tape, and incubated overnight at 4 C. The following morning, plates were washed three times with 50 L of PB7, followed by the addition of 5 L of Dicer digest buffer (20 mM Tris, 12 mM NaCl, 2.5 mM MgCl2, 1 mM fresh DTT, and 4.5% DMSO) and centrifugation. Compounds (50 nL of 5 mM DMSO stock, 25 M final) were then added into the sample wells using a Sciclone (Caliper) liquid handler with V&P pintool; the same volume of DMSO was added to the control wells. The plates were incubated at 25 C for 15 min before addition of 5 L of digest buffer containing 217 g/nL Dicer (108 g/mL Dicer, 5% glycerol and 0.01% Triton X-100 final, excess with respect to pre-miRNA). For the positive control wells, digest buffer without Dicer was added. The plates were centrifuged again and resealed before being placed in a 37 C incubator for 5 h. After Dicer cleavage, plates were washed three times with 50 L of PB7. mTet-HRP in PB7 (10 L, 750 nM final) was then dispensed into each well. The plates were subsequently centrifuged, sealed, and incubated at 25 C for 2 h. Plates were then washed three times with 50 L of wash buffer (2 mM imidazole, 260 mM NaCl, 0.5 mM EDTA, 0.1% Tween-20, pH 7.0), followed by washing three additional times with 50 L of PB7. Finally, SuperSignal West Pico (25 L; Pierce) was added, the plates were incubated at 25 C for 5 min, and chemiluminescence signal was detected using a PHERAstar plate reader using LUM plus module (BMG Labtech).

Comment: The activity outcome is based on a Z-score (number of standard deviations from the negative control mean) of 3 or higher on at least 50% times that the sample was screened.

For instance, if the sample was screened in n=4 runs, it would be considered active only if it had a Z-score of 3 or above in at least 2 runs.

Z_SCORE
2.91
-0.56
0.61
2.15
0.54
-0.32
1.12
-0.07
0.61
1.55
-0.77
-0.76
-2.08
0.67
-0.35
0.17
-1.42
-0.64
-5.35
1.42

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：gene 4 small orf - Marburg virus

External ID: VSVM-OFFLINE

Protocol: Two uL of HEK293 cell suspension are dispensed at 1000 cells/well into solid white 1536-well plates (Grenier) using a Multidrop Combi (Thermo Scientific). After addition of 23 nL compound by a pin tool (Kalypsys), the plate is incubated 1 h at 37 degrees C and then 3 uL of virus 1:100 dilution VSV-MARV is added. After 28 hr, 4 uL of assay reagent is added and the plates are read using a ViewLux (Perkin Elmer). Assays are performed in sub-saturating amounts of virus (MOI <0.5), therefore luciferase signals reflect the amount (titer) of virus able to infect the cells in presence of the compound.

Comment: 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	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.076 uM	Activity at 0.631 uM	Activity at 1.728 uM	Activity at 8.589 uM	Activity at 49.20 uM	Compound QC
Inactive			0			4.9549	0.4153	-14.5146	1	4	0 0 0 0 1	4.685	-8.5335	0.7807	11.3474	-12.5122	4.685	QC'd by "Microsource"
Activator	12.5893	29.2705	0	Single point of activity	-4.9	4.9549	0.9612	31	1.7295	3	0 0 0 0 0	30.9001	-1.4754	1.0166	5.6243	6.6083	30.9001	QC'd by "Microsource"
Activator	8.9125	65.9699	0	Partial curve; partial efficacy	-5.05	0.6	0.9478	60.7629	-5.207	2.2	0 0 0 0 0	46.0767	-2.3225	0.7459	18.7564	22.5194	46.0767	QC'd by "Microsource"
Inactive			0			4.9549	0.3508	-5.4241	12	4	0 0 0 0 0	2.824	6.9985	-6.3081	-17.4367	-1.0266	2.824	QC'd by "Microsource"
Inactive			0			4.095	0.8518	-20.6942	-4.8432	4	1 0 0 0 0	-16.9639	-25.916	-5.286	-19.6983	-24.7451	-16.9639	QC'd by "Microsource"
Inactive			0			4.9549	0.8518	-16.2964	1.5	4	0 0 0 0 1	4.1206	1.8961	-0.6171	-21.497	-11.4248	4.1206	QC'd by "Microsource"
Activator	2.2387	83.6659	0	Partial curve; partial efficacy; poor fit	-5.65	0.5	0.8806	54.0974	-29.5685	2.4	0 0 0 0 0	44.3794	-19.3312	-4.1329	18.8496	13.5792	44.3794	QC'd by "Microsource"
Inhibitor	12.5893	81.1747	42	Partial curve; high efficacy	-4.9	4.095	0.9407	-88.2352	-7.0605	-2.1	0 0 0 0 0	-88.059	-2.1141	2.5457	-21.0606	-24.383	-88.059	QC'd by "Microsource"
Inactive			0			0.8	0.9754	0.5	18	4	0 0 0 0 0	0.1686	15.5939	9.5523	5.2389	3.3969	0.1686	QC'd by "Microsource"
Inactive			0			4.9549	0.516	14	-11.1922	4	0 0 0 0 0	8.9233	2.0681	-9.5798	-21.4101	-15.067	8.9233	QC'd by "Microsource"
Inhibitor	10	111.4578	10	Partial curve; high efficacy; poor fit	-5	4.095	0.8557	-88.0204	23.4373	-2.3	0 0 0 0 0	-86.963	0.1371	16.1149	55.0816	-24.8092	-86.963	QC'd by "Microsource"
Inhibitor	12.5893	111.8609	10	Single point of activity	-4.9	1.3987	0.9539	-66.6934	45.1675	-3	0 0 0 0 0	-51.9056	34.8895	58.2591	32.624	3.3045	-51.9056	QC'd by "Microsource"
Inactive			0							4		9.4501	23.4721	50.1914	-0.8776	27.4967	9.4501	QC'd by "Microsource"
Inactive			0			3.6272	0.9908	-9.6077	22.5	4	0 0 0 0 0	-9.2564	21.9907	20.6042	24.2232	8.6092	-9.2564	QC'd by "Microsource"
Activator			0	Single point of activity		4.9549	0.3547	25.2512	5	3	0 0 0 0 1	15.4142	5.7176	6.5342	43.2316	7.0919	15.4142	QC'd by "Microsource"
Inactive			0			4.9549	0.6074	7	18.5	4	0 0 0 0 0	11.6515	12.5897	21.5938	21.2209	4.3118	11.6515	QC'd by "Microsource"
Activator	2.2387	52.7895	0	Partial curve; partial efficacy	-5.65	2.2526	0.9613	44.2358	-8.5537	2.2	0 0 0 0 1	-9.4264	-2.4981	-13.182	11.9591	42.1127	-9.4264	QC'd by "Microsource"
Inactive			0			4.9549	0.942	28	1.1909	4	0 0 0 0 1	1.5316	4.6729	1.2372	-2.341	24.4478	1.5316	QC'd by "Microsource"
Inhibitor	35.4813	55.7622	10	Single point of activity	-4.45	4.9549	0.7876	-42.7915	12.9707	-3	0 0 0 0 0	-30.6839	14.5151	3.8713	4.7738	29.0235	-30.6839	QC'd by "Microsource"
Inhibitor	35.4813	49.2317	10	Single point of activity	-4.45	4.4495	0.7066	-51.9324	-2.7008	-3	0 0 0 0 0	-40.193	-17.9891	11.8148	-5.5992	0.7455	-40.193	QC'd by "Microsource"

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: VSVL-OFFLINE

Protocol: For screening, 1000 cells in 2 ul/well were dispensed into white solid 1536-well plates (Greiner) using a solenoid-based dispenser. Following transfer of 23nl compound or DMSO vehicle by a pin tool, 3 ul/well of VSV-LV was added. The plates were centrifuged 1 min at 1000 RPM and then incubated 16 hr at 37 C and 5% CO2. After addition of 4 ul/well SteadyLite (PerkinElmer) detection reagent, the plates were incubated 10 min at ambient temperature and luminescence was measured on a ViewLux (Perkin Elmer) plate reader.

Keywords: NIH Roadmap, MLPCN, MLI, MLSMR, qHTS, NCGC, Lassa virus, luciferase, cell assay, infection

Comment: 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	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.631 uM	Activity at 1.728 uM	Activity at 3.886 uM	Activity at 8.587 uM	Activity at 17.80 uM	Activity at 49.20 uM	Compound QC
Inhibitor	25.1189	46.3945	20	Partial curve; partial efficacy	-4.6	2.2526	0.9287	-51.2557	-4.8612	-2.2	0 0 0 0 0	-41.1028		-5.7868	-8.9838	-1.9677	-26.4188	-41.1028	QC'd by "BIOMOL"
Inactive			0			3.5117	0.9435	10	-4.567	4	0 0 0 0 1	-5.6299	-3.6518	-3.5753	-4.2225	6.795	-5.6299		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.9376	11	-2.7695	4	0 0 0 0 1	-2.8045	-1.4193	-3.1412	-1.9048	7.584	-2.8045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.7625	1	-16.7	4	0 0 0 0	-0.288	-12.25	5.019	-2.495		-0.288		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8335	4.5	-7.0946	4	0 0 0 0	3.0138	-4.2455	6.6652	3.4342		3.0138		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.993	0.5	-16.2895	4	0 0 0 0 1	-17.2531	-11.9079	0.4577	0.7459	0.1472	-17.2531		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.989	-13.9862	-8.1964	4	0 0 0 0	-13.7385	-8.6044	-8.0804	-9.4725		-13.7385		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8435	-11.2843	4	4	0 0 0 0 0	-11.9036	3.4878	5.2393	0.5291	5.9839	-11.9036		QC'd by "Prestwick Chemical; Inc."
Inactive			0			0.8	0.7241	0.6	-14.6999	4	0 0 0 0 1	-12.1307	-11.4165	-6.1179	-8.0206	-2.8333	-12.1307		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8652	1	-19.7041	4	0 0 0 0 0	-4.2947	-18.0867	-15.9371	4.8395	2.1157	-4.2947		QC'd by "Prestwick Chemical; Inc."
Inhibitor	14.1254	42.1465	10	Single point of activity	-4.85	4.9549	0.8997	-40.1465	2	-3	0 0 0 0 0	-41.8192	-2.393	5.1804	-2.5248	4.6867	-41.8192		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.6566	-10.2454	0	4	0 0 0 0 0	-10.2045	-4.5492	-0.0989	4.6103	-5.6017	-10.2045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5279	3	-11.3522	4	0 0 0 0	1.078	-15.7102	-2.9932	-14.9547		1.078		QC'd by "Prestwick Chemical; Inc."
Inactive			0			1.6924	0.9123	0.5	-10.147	4	0 0 0 0	0.4297	-9.2892	-3.9336	-3.1566		0.4297		QC'd by "Prestwick Chemical; Inc."
Inactive			0			2.4064	0.7886	8	-4.3029	4	0 0 0 0 0	5.7256	-1.9822	-4.4191	-3.8175	8.0142	5.7256		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.997	5.5	-12.076	4	0 0 0 1	-6.5693	-12.5633	-7.4947	4.9219		-6.5693		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9232	-18.4489	-2.2837	4	0 0 0 0	-16.2075	-1.3456	-4.9534	-0.2364		-16.2075		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9481	2	-17.5643	4	0 0 0 0 1	-13.5121	-12.9703	3.6247	1.4507	0.7522	-13.5121		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5725	-10.2193	7.5	4	0 0 0 0 0	-12.7555	5.891	7.5423	-18.5161	0.6587	-12.7555		QC'd by "Prestwick Chemical; Inc."
Inhibitor	31.6228	100.7069	40	Partial curve; high efficacy	-4.5	3.5722	0.9933	-104.0783	-3.3715	-2.1	0 0 0 0 0	-83.3961		0.3188	-7.6251	-4.9588	-20.5702	-83.3961	QC'd by "BIOMOL"

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4236203

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 16
First Page: 4644
Last Page: 4649
DOI: 10.1016/j.bmc.2018.07.041

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	28	mm
IZ	=	6	mm

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Bacillus thuringiensis

External ID: CHEMBL4236202

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 16
First Page: 4644
Last Page: 4649
DOI: 10.1016/j.bmc.2018.07.041

Target ChEMBL ID: CHEMBL614959
ChEMBL Target Name: Bacillus thuringiensis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	27	mm
IZ	=	17.5	mm
IZ	=	12	mm
IZ	=	8	mm

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Ralstonia solanacearum

External ID: CHEMBL4236205

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 16
First Page: 4644
Last Page: 4649
DOI: 10.1016/j.bmc.2018.07.041

Target ChEMBL ID: CHEMBL612602
ChEMBL Target Name: Ralstonia solanacearum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	24	mm
IZ	=	7.5	mm
IZ	=	7	mm
IZ	=	5.5	mm

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Bacillus cereus

External ID: CHEMBL4236204

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 16
First Page: 4644
Last Page: 4649
DOI: 10.1016/j.bmc.2018.07.041

Target ChEMBL ID: CHEMBL613070
ChEMBL Target Name: Bacillus cereus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	25	mm
IZ	=	12	mm
IZ	=	10	mm

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Enterococcus faecalis

External ID: CHEMBL4673431

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL362
ChEMBL Target Name: Enterococcus faecalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	MIC80				Not Active
13	MIC80	=	13000	nM
	MIC80				Not Active
	MIC80				Not Active
0.39	MIC80	=	390	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4673420

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	MIC80				Not Active
0.39	MIC80	=	390	nM
	MIC80				Not Active
	MIC80				Not Active
0.78	MIC80	=	780	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4673419

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	MIC80				Not Active
0.39	MIC80	=	390	nM
	MIC80				Not Active
	MIC80				Not Active
0.78	MIC80	=	780	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：DNA polymerase kappa [Homo sapiens]

External ID: PolK100

Protocol: Three microliters of reagents (buffer in column 3 and 4 as negative control and 10 nM Pol kappa in columns 1, 2, and 5-48) were dispensed into a 1536-well black solid-bottom plate. Compounds (23 nL) were transferred via Kalypsys pin tool equipped with 1536-pin array. The plates were then incubated for 15 min at room temperature, and 1 uL substrate (50 nM final concentration) were then added to start the reaction and kinetically read twice at 0 min and 10 min on the Viewlux reader

Comment: 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	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.477 uM	Activity at 2.393 uM	Activity at 11.99 uM	Activity at 60.11 uM	Activity at 107.2 uM	Compound QC
Inactive	4	0 0 0 0 0	1.4694	-3.5669	-6.235	2.8586	1.8042	1.4694	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-4.2631	8.2218	8.0811	10.2927	-3.9947	-4.2631	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	6.0369	0.3398	-2.1048	-8.1695	-3.6822	6.0369	QC'd by "Chem Div"
Inactive	4		-2.0565	1.7294	-3.5894	-1.2575	-0.5402	-2.0565	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	2.3149	1.0048	4.6369	-1.9963	-3.3543	2.3149	QC'd by "Chem Div"
Inactive	4		7.2748	7.1515	6.1372	1.5197	5.2332	7.2748	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.006	-3.3873	-7.786	-9.3037	-9.1761	1.006	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-0.0368	-9.4458	-10.5155	-9.0065	-12.9141	-0.0368	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	2.6	-7.8084	-12.3007	-2.0954	-6.6887	2.6	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-11.4867	-18.9051	-17.4955	-19.0735	-9.6682	-11.4867	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-7.5605	-17.2173	-11.0038	-16.5656	-22.4025	-7.5605	QC'd by "Chem Div"
Inactive	4		-7.5451	-1.1939	-1.3084	-5.8268	-5.3206	-7.5451	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-5.5852	-4.3753	-1.0046	-3.1641	-10.1524	-5.5852	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.1172	-6.0391	7.0118	9.0446	1.6533	1.1172	QC'd by "Chem Div"
Inactive	4		2.3359	1.2518	1.6626	-0.9325	-0.9194	2.3359	QC'd by "Chem Div"
Inactive	4	0 0 0 0	-19.5354	0.3984	-4.1147	2.1883	-19.5354		QC'd by "Chem Div"
Inactive	4		-5.6552	-4.6769	-1.9378	-0.5867	-3.224	-5.6552	QC'd by "Chem Div"
Inactive	4		-11.3738	-10.4148	-13.8912	-10.4252	-7.8961	-11.3738	QC'd by "Chem Div"
Inactive	4		-6.1571	-8.7102	-2.9113	-5.2229	-3.4369	-6.1571	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-7.3803	-8.8177	-11.1654	-6.5301	-15.9483	-7.3803	QC'd by "Chem Div"

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Pectobacterium carotovorum

External ID: CHEMBL4236206

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2018
Volume: 26
Issue: 16
First Page: 4644
Last Page: 4649
DOI: 10.1016/j.bmc.2018.07.041

Target ChEMBL ID: CHEMBL612990
ChEMBL Target Name: Pectobacterium carotovorum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	28	mm
IZ	=	12	mm
IZ	=	15	mm

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303819

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4303835
ChEMBL Target Name: SARS-CoV-2
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value
Inhibition index	=	0.1602
Inhibition index	=	0.05118
Inhibition index	=	0.4224
Inhibition index	=	0.0165
Inhibition index	=	0.2502
Inhibition index	=	0.07412
Inhibition index	=	0.07718
Inhibition index	=	-0.01621
Inhibition index	=	0.222
Inhibition index	=	0.4759
Inhibition index	=	0.2023
Inhibition index	=	0.02609
Inhibition index	=	0.646
Inhibition index	=	0.2499
Inhibition index	=	2.099
Inhibition index	=	0.3518
Inhibition index	=	0.04502
Inhibition index	=	0.1687
Inhibition index	=	0.0604
Inhibition index	=	0.09117

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Moraxella catarrhalis

External ID: CHEMBL730794

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 1
First Page: 59
Last Page: 62
DOI: 10.1016/j.bmcl.2003.10.013

Target ChEMBL ID: CHEMBL614429
ChEMBL Target Name: Moraxella catarrhalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Units	Activity Comment
MIC90	ug.mL-1	Not Determined

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Acinetobacter baumannii

External ID: CHEMBL4673412

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL614425
ChEMBL Target Name: Acinetobacter baumannii
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
3.1	MIC80	=	3100	nM
	MIC80				Not Active
1.6	MIC80	=	1600	nM
1.6	MIC80	=	1600	nM
0.39	MIC80	=	390	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Klebsiella pneumoniae

External ID: CHEMBL4673411

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL350
ChEMBL Target Name: Klebsiella pneumoniae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
13	MIC80	=	13000	nM
	MIC80				Not Active
1.6	MIC80	=	1600	nM
1.6	MIC80	=	1600	nM
0.78	MIC80	=	780	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Pseudomonas aeruginosa

External ID: CHEMBL4673414

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL348
ChEMBL Target Name: Pseudomonas aeruginosa
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
1.6	MIC80	=	1600	nM
	MIC80				Not Active
3.1	MIC80	=	3100	nM
3.1	MIC80	=	3100	nM
1.6	MIC80	=	1600	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Acinetobacter baumannii

External ID: CHEMBL4673413

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL614425
ChEMBL Target Name: Acinetobacter baumannii
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
3.1	MIC80	=	3100	nM
	MIC80				Not Active
1.6	MIC80	=	1600	nM
1.6	MIC80	=	1600	nM
0.39	MIC80	=	390	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL4673416

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.78	MIC80	=	780	nM
	MIC80				Not Active
0.78	MIC80	=	780	nM
1.6	MIC80	=	1600	nM
0.019	MIC80	=	19	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Pseudomonas aeruginosa

External ID: CHEMBL4673415

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL348
ChEMBL Target Name: Pseudomonas aeruginosa
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
1.6	MIC80	=	1600	nM
	MIC80				Not Active
3.1	MIC80	=	3100	nM
3.1	MIC80	=	3100	nM
1.6	MIC80	=	1600	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Enterococcus faecalis

External ID: CHEMBL4673418

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL362
ChEMBL Target Name: Enterococcus faecalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	MIC80				Not Active
13	MIC80	=	13000	nM
	MIC80				Not Active
	MIC80				Not Active
0.19	MIC80	=	190	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL4673417

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.78	MIC80	=	780	nM
	MIC80				Not Active
0.78	MIC80	=	780	nM
1.6	MIC80	=	1600	nM
0.019	MIC80	=	19	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Hepatotoxicity

External ID: CHEMBL1697722

Protocol: N/A

Comment: Journal: Chem Res Toxicol
Year: 2010
Volume: 23
Issue: 7
First Page: 1215
Last Page: 1222
DOI: 10.1021/tx1000865

Target ChEMBL ID: CHEMBL1697861
ChEMBL Target Name: Hepatotoxicity
ChEMBL Target Type: PHENOTYPE - Target is a biological phenotype or process
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	NE: No evidence of hepatotoxicity in any species
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	NE: No evidence of hepatotoxicity in any species
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	NE: No evidence of hepatotoxicity in any species
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	NE: No evidence of hepatotoxicity in any species
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	NE: No evidence of hepatotoxicity in any species
Hepatotoxicity	HH: Evidence of human hepatotoxicity
Hepatotoxicity	WE: Weak evidence (<10 case reports) of human hepatotoxicity
Hepatotoxicity	WE: Weak evidence (<10 case reports) of human hepatotoxicity

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL810269

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 1998
Volume: 8
Issue: 21
First Page: 3007
Last Page: 3010
DOI: 10.1016/s0960-894x(98)00536-8

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Antibiotic resistance	Sensitive
Antibiotic resistance	Partially resistant
Antibiotic resistance	Sensitive
Antibiotic resistance	Sensitive
Antibiotic resistance	Sensitive
Antibiotic resistance	Active
Antibiotic resistance	Sensitive
Antibiotic resistance	Sensitive

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Hepatotoxicity

External ID: CHEMBL1697730

Protocol: N/A

Comment: Journal: Drug Metab Dispos
Year: 2010
Volume: 38
Issue: 12
First Page: 2302
Last Page: 2308
DOI: 10.1124/dmd.110.035113

Target ChEMBL ID: CHEMBL1697861
ChEMBL Target Name: Hepatotoxicity
ChEMBL Target Type: PHENOTYPE - Target is a biological phenotype or process
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI negative (test set)
Hepatotoxicity	DILI positive (test set)
Hepatotoxicity	DILI negative (training set)
Hepatotoxicity	DILI positive (test set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI negative (test set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI positive (test set)
Hepatotoxicity	DILI positive (test set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI negative (training set)
Hepatotoxicity	DILI negative (training set)
Hepatotoxicity	DILI positive (training set)
Hepatotoxicity	DILI negative (test set)
Hepatotoxicity	DILI positive (test set)
Hepatotoxicity	DILI negative (training set)

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4034105

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 133
First Page: 62
Last Page: 68
DOI: 10.1016/j.ejmech.2017.03.074

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC50	=	0.57	ug.mL-1

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：24015 靶标：N/A

External ID: HSPH_Screening_CFS_001

Protocol: Preparation of assay plates and seeding cells:
Polyacrylamide based gel substrates were miniaturized in glass bottom 96-well plates. In the first method, each 96-well plate was treated with NaOH (6N in water) for 1hr followed by silane solution ((3-aminopropyl)trimethoxysilane, 10% in water) for an additional 1hr. Then, glass surfaces were treated with glutaraldehyde (0.25% in PBS) for 30min and further washed and dried. Acrylamide gels (5.5% acrylamide, 0.076% bisacrylamide, Young's modulus = 1.8kPa, thickness = 200 microm) were cast in each well using a custom-made gel caster. The gel surfaces were functionalized using sulfo-SANPAH (sulfosuccinimidyl-6-[4 -azido-2 -nitrophenylamino]hexanoate, 0.2mg/mL), coated with green beads (0.2microm sulfate microspheres, Invitrogen, 0.002% in water), coated with bovine collagen I (40microg/mL in PBS) and were stored at 4C (Fig. 1A) for more than 1 day. After washing off collagen solution, primary human airway smooth muscle cells were seeded in each well (10,000 cells/well). 1 day after seeding, media was replaced with serum-deprivation media and cells were kept in serum free media for 2 days.

Measurements of contractile forces using Fourier-transform traction microscopy:
On the day of screening, 96-well plate was mounted upon a motorized stage within a temperature controlled chamber and imaged using an inverted microscope (DMI 6000B, Leica Inc.). In each well, images were obtained in quick succession: one phase contrast image of cells and a fluorescent images of beads. The image set was obtained before plating cells (reference), immediately prior to adding drugs (baseline), and 1 hr after drug addition (treatment). By comparing fluorescent images obtained during baseline or treatment with the corresponding image from reference, we computed the cell-exerted displacement field using particle image velocimetry. From the displacement field, we computed the contractile force (per unit area) using Fourier-transform traction microscopy modified to the case of cell monolayers. This modified approach takes into consideration effects of finite gel thickness as well as force imbalances associated with the microscope field of view as we described previously. From each force map, we computed the root mean squared value to represent the averaged contractile force. Drug effects were quantified as the 'force response ratio' (FRR), namely, the contractile force before versus after drug addition.

Small molecule library and pooling:
Prestwick 1 library was screened with pooling 4 compounds together.

Comment: Primary measurements of the screening are FRR (force response ratio). 1 means no change in average contractile force and less than 1 means the reduction of average contractile force after drug treatment.
Among the mixtures having FRR less than 1, 11 most effective mixtures were chosen as positives.

Force Response Ratio	PubChem_CID
0.932486036	5335
0.932486036	146034
0.854950053	5795
0.854950053	5853
0.854950053	6419965
0.854950053	19604
0.946433365	7699
0.946433365	131204
0.946433365	3242
0.964598857	13758
0.964598857	2554
0.964598857	8228
0.981582155	1986
0.981582155	3647
0.981582155	5215
0.981582155	3182
1.084007219	16051987
1.084007219	66069
1.084007219	4485
1.084007219	1548885

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Klebsiella pneumoniae

External ID: CHEMBL4673410

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: RSC Med Chem
Year: 2020
Volume: 11
Issue: 1
First Page: 111
Last Page: 117
DOI: 10.1039/c9md00341j

Target ChEMBL ID: CHEMBL350
ChEMBL Target Name: Klebsiella pneumoniae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
13	MIC80	=	13000	nM
	MIC80				Not Active
1.6	MIC80	=	1600	nM
1.6	MIC80	=	1600	nM
0.78	MIC80	=	780	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Beta-lactamase

External ID: CHEMBL4306804

Protocol: N/A

Comment: Journal: ACS Med Chem Lett
Year: 2019
Volume: 10
Issue: 6
First Page: 923
Last Page: 928
DOI: 10.1021/acsmedchemlett.9b00093

Target ChEMBL ID: CHEMBL2725
ChEMBL Target Name: Beta-lactamase
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 Type	Standard Units	Activity Comment
Inhibition	%	Active
Inhibition	%	Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4811699

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2021
Volume: 84
Issue: 2.0
First Page: 417
Last Page: 426
DOI: 10.1021/acs.jnatprod.0c01101

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC50	=	0.53	ug.mL-1
MIC50	=	7.6	ug.mL-1
MIC50	=	15	ug.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：Haemophilus influenzae

External ID: CHEMBL689739

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 1
First Page: 59
Last Page: 62
DOI: 10.1016/j.bmcl.2003.10.013

Target ChEMBL ID: CHEMBL355
ChEMBL Target Name: Haemophilus influenzae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Units	Activity Comment
MIC90	ug.mL-1	Not Determined

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Beta-lactamase

External ID: CHEMBL4306803

Protocol: N/A

Comment: Journal: ACS Med Chem Lett
Year: 2019
Volume: 10
Issue: 6
First Page: 923
Last Page: 928
DOI: 10.1021/acsmedchemlett.9b00093

Target ChEMBL ID: CHEMBL2725
ChEMBL Target Name: Beta-lactamase
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 Type	Standard Units	Activity Comment
Inhibition	%	Active
Inhibition	%	Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Beta-lactamase

External ID: CHEMBL4306798

Protocol: N/A

Comment: Journal: ACS Med Chem Lett
Year: 2019
Volume: 10
Issue: 6
First Page: 923
Last Page: 928
DOI: 10.1021/acsmedchemlett.9b00093

Target ChEMBL ID: CHEMBL2725
ChEMBL Target Name: Beta-lactamase
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 Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Active
Inhibition	%	Active

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：ORF 73 [Human herpesvirus 8 type M]

External ID: HMS791

Protocol: Prior to screening, FITC LANA1-23 was stored lyophilized at -80 degC and freshly purified chicken nucleosomes were stored at 4 degC in 20 mM Tris pH 7.5, 600 mM NaCl, 0.2 mM EDTA, 0.5 mM B-Mercaptoethanol.

On the day of screening, FITC LANA1-23 was resuspended at 50 uM in TEN-BT buffer (10 mM Tris-HCl (pH 7.5), 1 mM EDTA (pH 8.0), 2.5 mM NaCl, 5 mM Beta-mercaptoethanol, 0.01% Triton-X-100) and diluted to a final concentration of 50 nM in TEN-BT buffer plus 240 nM of purified nucleosomes (480 nM LANA peptide binding sites). 30 uL per well were dispensed in column 1-22 in Corning #3575 black 384 well plates.

Wells in column 23 contained 30 uL of the same mixture (for pilot screen) or with the addition of 10 uM monensin (for HTS) as a negative control. In column 24, 1250 nM unlabeled WT LANA1-23 peptide (for pilot screen) or 10 uM mitoxantrone (for HTS) was added to the wells as a positive control. Compounds were transferred into wells via stainless steel pin array (100 nL) and the reaction was incubated at room temperature for 10 to 45 minutes (stable for up to 2 hours). Library plates were screened in duplicate, with both assay plates in a given set prepared on the same day.

Following a room temperature incubation of 10 to 45 minutes, the assay is read on a EnVision plate reader using a 480 nM excitation filter, 535 nM S and P emission filters and D505fp/D535 dichoric mirror. mP value for FP measurement = 1000*(S-G*P)/(S+G*P) where S= , P=, G= G-factor. The G Factor = 1.

Comment: LANA 1-23 peptide containing the first 23 amino acids of the LANA protein from Kaposi's sarcoma herpesvirus (KSHV) was synthesized with an N-terminal FITC via a beta alanine linker and HPLC purified (peptide sequence: [FITC]-Beta alanine-MAPPGMRLRSGRSTGAPLTRGSC-[NH2]).

Data analysis: Z-scores were calculated for each replicate well using the mean and standard deviation of plate experimental well FP values. Compounds were considered active if the Z-score for both replicates < -2. Wells with high total fluorescence intensity (high S and P channel values) were excluded from further consideration. Activity scores were calculated based on replicate average FP Z-scores. For wells with average Z-score >= 0, the activity score was set to 0. For wells with replicate average Z-score < 0, replicate Z-score was divided by 4 and multiplied by -100. The replicate average was then used to determine the well activity score. Values > 100 (replicate average Z-score < -4) were set to 100.

FP_A	FP_B	Z-score_A	Z-score_B
91.8	90.2	0.126	0.03
93.2	94.9	0.261	0.457
94.8	92.9	0.416	0.275
89.9	85.7	-0.058	-0.379
91.5	90.1	0.097	0.021
88.7	89.6	-0.174	-0.025
92.5	88.2	0.194	-0.152
91.7	91.6	0.116	0.157
93.3	91.2	0.271	0.121
90.5	86.6	0	-0.297
87.1	88.8	-0.329	-0.097
87.6	85.8	-0.28	-0.37
89.2	87.4	-0.126	-0.224
87.2	86	-0.319	-0.351
85.8	86.1	-0.454	-0.342
88	92	-0.242	0.193
95.4	97.7	0.474	0.711
98.6	97.5	0.784	0.693
90	88.4	-0.048	-0.134
98.6	93.6	0.784	0.338

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL962600

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1990
Volume: 53
Issue: 3
First Page: 699
Last Page: 702
DOI: 10.1021/np50069a027

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.04	ug.mL-1
MIC	=	1.56	ug.mL-1
MIC	>	100	ug.mL-1
MIC	>	100	ug.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：Staphylococcus aureus

External ID: CHEMBL5580330

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 102
First Page: 129671
Last Page: 129671
DOI: 10.1016/j.bmcl.2024.129671

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.037	ug.mL-1
MIC	=	7.432	ug.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：Streptococcus pneumoniae

External ID: CHEMBL3266294

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2014
Volume: 57
Issue: 9
First Page: 3707
Last Page: 3714
DOI: 10.1021/jm401685f

Target ChEMBL ID: CHEMBL347
ChEMBL Target Name: Streptococcus pneumoniae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	8	ug.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：Streptococcus pneumoniae

External ID: CHEMBL3266293

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2014
Volume: 57
Issue: 9
First Page: 3707
Last Page: 3714
DOI: 10.1021/jm401685f

Target ChEMBL ID: CHEMBL347
ChEMBL Target Name: Streptococcus pneumoniae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.25	ug.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：Pseudomonas aeruginosa

External ID: CHEMBL3624757

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: Bioorg. Med. Chem.
Year: 2015
Volume: 23
Issue: 20
First Page: 6602
Last Page: 6611
DOI: 10.1016/j.bmc.2015.09.018

Target ChEMBL ID: CHEMBL348
ChEMBL Target Name: Pseudomonas aeruginosa
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
58.2	MIC50	=	58200	nM
100	MIC50	>	100000	nM
22	MIC50	=	22000	nM

69-57-8 靶点实验数据