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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL1244610

Protocol: N/A

Comment: Journal: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL1250374
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Units	Activity Comment
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：Vibrio cholerae

External ID: CHEMBL1244609

Protocol: N/A

Comment: Journal: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL614402
ChEMBL Target Name: Vibrio cholerae
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
Activity	Not Active

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

来源：Shanghai Institute of Organic Chemistry 靶标：N/A

External ID: PDBbind-Ki for protein-ligand complexes

Protocol:

Comment:

PDBbind Data Link	Affinity_Quilifier	Ki	PubMed	Protein Target	Protein Name	MMDB	PDB
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mto	=	0.11	12390023	1MTO_A,1MTO_B	6-phosphofructokinase	21480	1MTO
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mu6	=	0.0042	12570369	1MU6_B	thrombin alpha	26736	1MU6
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mue	=	0.0023	12657281	1MUE_B	thrombin alpha	26738	1MUE
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mx1	>	100	12725862	1MX1_A	carboxylesterase i	22651	1MX1
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mxo	=	0.001		1MXO_A	beta-lactamase	22061	1MXO
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1my8	=	0.035		1MY8_A	beta-lactamase	22064	1MY8
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n1v	=	140	12507479	1N1V_A	neuraminidase (sialidase)	21810	1N1V
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n2v	=	83	12646024	1N2V_A	queuine tRNA-ribosyltransferase	22661	1N2V
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n3i	=	0.0013	12755607	1N3I_A,1N3I_B	purine nucleoside phosphorylase	24646	1N3I
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n46	=	3.0E-5	12565933	1N46_A	thyroid hormone receptor beta-1	22662	1N46
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n4h	=	0.28	12958591	1N4H_A	nuclear receptor ror-beta	24647	1N4H
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n5r	=	2.2	12505979	1N5R_A	acetylcholinesterase	21834	1N5R
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n7i	=	0.26	14695818	1N7I_A	phenylethanolamine n-methyltransferase	25597	1N7I
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nc1	=	0.75	12496243	1NC1_A,1NC1_B	mta/sah nucleosidase	25250	1NC1
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nc3	=	10	12496243	1NC3_A,1NC3_B	mta/sah nucleosidase	22390	1NC3
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nde	=	0.015	12459017	1NDE_A	estrogen receptor beta	21544	1NDE
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ndz	=	0.0077	14709046	1NDZ_A	adenosine deaminase	25613	1NDZ
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nhv	=	2.2	12509436	1NHV_A	rna-dependent rna polymerase	22403	1NHV
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nny	=	0.022	12670229	1NNY_A	tyrosine phosphatase 1b	22696	1NNY
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1noj	=	700	8652510	1NOJ_A	glycogen phosphorylase	56992	1NOJ

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

来源：ChEMBL 靶标：S-methyl-5'-thioadenosine phosphorylase

External ID: CHEMBL1244607

Protocol: N/A

Comment: Journal: Nat Chem Biol
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL4941
ChEMBL Target Name: S-methyl-5-thioadenosine phosphorylase
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 Relation	Standard Value	Standard Units
INH	=	86	pM

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

来源：ChEMBL 靶标：S-methyl-5'-thioadenosine phosphorylase

External ID: CHEMBL1244606

Protocol: N/A

Comment: Journal: Nat Chem Biol
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL4941
ChEMBL Target Name: S-methyl-5-thioadenosine phosphorylase
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 Relation	Standard Value	Standard Units
INH	=	86	pM

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: CHEMBL4296184

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10	MIC	>	10000	nM	Median N= 2; Maxinhib 24.4 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib -0.9 Pct
5	MIC	=	5000	nM	Median N= 2
	Inhibition	=	7.42	%	Average; N=2
0.0781	MIC	<=	78.1	nM	Median N= 2
	Inhibition	=	5.44	%	Average; N=2
	Inhibition	=	-0.36	%	Average; N=2
	Inhibition	=	-1.51	%	Average; N=2
	Inhibition	=	9.71	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 6.2 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 14.7 Pct
	Inhibition	=	13.34	%	Average; N=2
	Inhibition	=	5.78	%	Average; N=2
	Inhibition	=	15.7	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 11.5 Pct
5	MIC	=	5000	nM	Median N= 2
5	MIC	=	5000	nM	Median N= 2
	Inhibition	=	9.69	%	Average; N=2
2.5	MIC	=	2500	nM	Median N= 2; Range 5 - 2.5 Um
	Inhibition	=	12.6	%	Average; N=2

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: ACC-ATC-p1-SW13-72hr

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; white, solid-bottom, 1536-well tissue-culture treated plates.
2; Time; overnight culture at 37C with 5% CO2.
3; Compounds and control; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
4; Time; 48 hours; 37C with 5% CO2.
5; Reagent; 4 uL; CellTiter-Glo luminescent substrate mix.
6; Time; 20 min at room temperature.
7; Detection; Luminescence; ViewLux plate reader

NOTES (numbers refer to Sequence numbers above)
1. SW13 cells were harvested from a T175 flask and resuspended in ITS-supplemented DMEM serum-free medium at a concentration of 300 000 cells/mL. Then 5 uL of resuspended cells were dispensed into each well of white, solid-bottom, 1536-well tissue-culture-treated plates using a multidrop combi dispenser. The plates were covered with stainless steel gasket lids.
2-3. The plates were cultured overnight at 37C with 5% CO2. Twenty-three nL of compounds (eight selected concentrations from the NPC / MIPE) or positive control (10 mM stock of bortezomib) in DMSO was transferred to each well of the assay plate using a pin tool (Kalypsys, San Diego, CA, USA). The final concentration of the compounds in the 5 uL assay volume ranged from 0.5 nM to 46 uM.
4-6. After 48 hours of incubation at 37C and 5% CO2, 4 uL of CellTilter-Glo luminescent substrate mix (Promega, Madison, WI, USA) was added to each well. Then the plates were incubated for 20 minutes at room temperature.
7. After incubation, luminescence was measured using a ViewLux plate reader (PerkinElmer, Waltham, MA, USA) with a clear filter was used to measure the number of metabolically competent cells. To determine compound activity in the qHTS assay, the titration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. Raw plate reads for each titration point were normalized relative to positive control (doxorubicin hydrochloride, 100% inhibition) and DMSO-only wells (basal, 0%).

REFERENCES:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

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 0.0006536651 uM	Activity at 0.00154 uM	Activity at 0.00298 uM	Activity at 0.00686 uM	Activity at 0.015 uM	Activity at 0.022 uM	Activity at 0.039 uM	Activity at 0.068 uM	Activity at 0.151 uM	Activity at 0.366 uM	Activity at 0.587 uM	Activity at 1.774 uM	Activity at 3.811 uM	Activity at 9.172 uM	Activity at 15.43 uM	Activity at 46.10 uM	Compound QC
Cytotoxic	0.0089	96.8422	97	Complete curve; high efficacy	-8.05	0.9	0.9852	-93.8008	3.0415	-1.1	0 0 0 0 0 0 0	-96.2847				-38.4786		-66.4622		-77.3502			-89.6631	-91.1299			-96.5028	-96.2847	QC'd by Axon Medchem
Cytotoxic	0.0126	116.1596	96	Complete curve; high efficacy	-7.9	4.9549	0.9986	-91.6531	24.5065	-1.1	0 0 0 0 0 0 0	-88.6397				18.2497		-83.1959		-91.1439			-93.0365	-93.1434			-92.5843	-88.6397	QC'd by MedChem Express
Cytotoxic	0.0103	85.2778	95	Complete curve; high efficacy	-7.9862	4.4495	0.9995	-87.6205	-2.3426	-1.1	0 0 0 0 0 0 0	-86.413			-2.7201		-73.3997			-87.2288		-88.5055		-88.2291		-87.6827		-86.413	QC'd by Tocris
Cytotoxic	0.0206	96.3617	95	Complete curve; high efficacy	-7.6862	4.095	0.9987	-96.7659	-0.4042	-1.1	0 0 0 0 0 0 0	-98.9426			0.0996		-20.1867			-93.3514		-97.0709		-97.2208		-97.2302		-98.9426	QC'd by Enzo
Cytotoxic	0.0206	99.5438	95	Complete curve; high efficacy	-7.6862	4.095	0.9994	-96.5072	3.0366	-1.1	0 0 0 0 0 0 0	-97.4821			3.7366		-17.982			-93.9236		-96.7265		-97.2494		-96.5257		-97.4821	QC'd by Selleck
Cytotoxic	0.0316	112.4309	95	Complete curve; high efficacy	-7.5	4.9549	0.9994	-98.7583	13.6727	-1.1	0 0 0 0 0 0 0	-99.7558				14.1832		-0.4331		-97.5593			-97.6378	-97.8092			-98.5164	-99.7558	QC'd by Aobious
Cytotoxic	0.0461	110.3324	94	Complete curve; high efficacy	-7.3362	0.8	0.9969	-101.7553	8.577	-1.1	0 0 0 0 0 0 0	-100.3504			-0.3527		-26.4158			-56.4182		-82.3083		-99.1138		-99.3543		-100.3504	QC'd by Sequoia
Cytotoxic	0.0184	88.4746	94	Complete curve; high efficacy	-7.7362	3.6772	0.9998	-86.3984	2.0762	-1.1	0 0 0 0 0 0 0	-86.5618			1.9668		-24.61			-85.5144		-87.2711		-85.8733		-86.6886		-86.5618	QC'd by Prestwick
Cytotoxic	0.0517	123.0809	94	Complete curve; high efficacy	-7.2862	0.7	0.9916	-102.1449	20.9359	-1.1	0 0 0 0 0 0 0	-97.84			9.5237		-19.6599			-43.1797		-79.7517		-97.3528		-97.3421		-97.84	QC'd by Microsource
Cytotoxic	0.0082	94.7993	94	Complete curve; high efficacy	-8.0862	2.0937	0.9761	-76.7993	18	-1.1	0 0 0 0 0 0 0	-82.1562			8.1614		-54.3611			-66.209		-75.1501		-81.0369		-79.2354		-82.1562	QC'd by Prestwick Chemical; Inc.
Cytotoxic	0.0141	79.4569	94	Complete curve; high efficacy	-7.85	4.5045	0.9952	-83.7216	-4.2647	-1.1	0 0 0 0 0 0 0	-85.5126				-7.3039		-72.9736		-81.9955			-81.6153	-82.8432			-87.2099	-85.5126	QC'd by MedChem Express
Cytotoxic	0.0447	115.0347	94	Complete curve; high efficacy	-7.35	2.2481	0.9995	-98.3805	16.6542	-1.1	0 0 0 0 0 0 0	-100.5936				14.2628		-1.185		-61.9772			-97.1837	-97.5484			-97.7176	-100.5936	QC'd by Prestwick
Cytotoxic	0.0141	91.7471	94	Complete curve; high efficacy	-7.85	4.095	0.953	-85.6965	6.0506	-1.1	0 0 0 0 0 0 0	-99.8793				0.9645		-70.0934		-80.1496			-77.6019	-83.0715			-88.3901	-99.8793	QC'd by MedChem Express
Cytotoxic	0.0823	114.4977	94	Complete curve; high efficacy	-7.0844	0.6	0.9935	-104.8928	9.6049	-1.1	0 0 0 0 0 0 0	-97.6656	0.8372	3.4389		-12.0142			-45.2343		-57.7356			-86.0048	-97.6656				QC'd by Tocris
Cytotoxic	0.0259	83.0063	93	Complete curve; high efficacy	-7.5862	4.9549	0.9989	-82.4446	0.5616	-1.1	0 0 0 0 0 0 0	-82.6571			0.0843		-3.8554			-84.2992		-82.9204		-82.0566		-80.3274		-82.6571	QC'd by Prestwick Chemical; Inc.
Cytotoxic	0.082	109.524	93	Complete curve; high efficacy	-7.0862	2.2526	0.999	-97.1957	12.3283	-1.1	0 0 0 0 0 0 0	-99.9955			12.0803		9.5591			-34.4907		-94.413		-95.4874		-95.4197		-99.9955	QC'd by ChemDiv
Cytotoxic	0.0751	110.7477	93	Complete curve; high efficacy	-7.1246	2.9023	0.9997	-98.8776	11.8702	-1.1	0 0 0 0 0 0 0	-101.1018		11.9473	11.4573		11.1917				-73.0923	-96.5378			-98.2604	-101.1018			QC'd by Glixx
Cytotoxic	0.0447	103.5252	93	Complete curve; high efficacy	-7.35	2.1876	0.9822	-90.596	12.9293	-1.1	0 0 0 0 0 0 0	-98.0476				9.6963		-2.8478		-57.0341			-80.6023	-86.0442			-97.1114	-98.0476	QC'd by Cayman
Cytotoxic	0.0708	101.9521	93	Complete curve; high efficacy	-7.15	2.2526	0.9984	-97.3862	4.5659	-1.1	0 0 0 0 0 0 0	-97.7773				0.8826		1.5637		-39.785			-97.032	-97.6566			-96.8338	-97.7773	QC'd by Tocris
Cytotoxic	0.0282	104.6009	93	Complete curve; high efficacy	-7.55	1.7529	0.9966	-82.1377	22.4632	-1.1	0 0 0 0 0 0 0	-80.194				14.2349		-16.7002		-61.8484			-78.3271	-84.9605			-85.0287	-80.194	QC'd by Selleck

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: CHEMBL4296186

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
Inhibition	=	0.93	%	Average; N=2
Inhibition	=	16.87	%	Average; N=4
Inhibition	=	14.36	%	Average; N=4
Inhibition	=	8.63	%	Average; N=2
Inhibition	=	22.77	%	Average; N=2
MIC	>	32	ug.mL-1	Median N= 2; Maxinhib 12.7 Pct
Inhibition	=	-22.42	%	Average; N=2	Outside typical range
Inhibition	=	0.23	%	Average; N=4
MIC	>	32	ug.mL-1	Median N= 2; Maxinhib 20.1 Pct
Inhibition	=	10.23	%	Average; N=4
Inhibition	=	3.15	%	Average; N=4
Inhibition	=	7.81	%	Average; N=4
Inhibition	=	-10.52	%	Average; N=4	Outside typical range
MIC	>	32	ug.mL-1	Median N= 2; Maxinhib 19.8 Pct
Inhibition	=	7.19	%	Average; N=4
Inhibition	=	6.16	%	Average; N=2
Inhibition	=	11.98	%	Average; N=4
Inhibition	=	3.45	%	Average; N=2
Inhibition	=	3.96	%	Average; N=2
Inhibition	=	4.88	%	Average; N=2

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: CHEMBL4296185

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10	MIC	>	10000	nM	Median N= 2; Maxinhib 62.6 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib 7.3 Pct
0.625	MIC	=	625	nM	Median N= 2
	Inhibition	=	3.55	%	Average; N=2
10	MIC	=	10000	nM	Median N= 2
	Inhibition	=	-0.79	%	Average; N=2
	Inhibition	=	-2.76	%	Average; N=2
	Inhibition	=	6.59	%	Average; N=2
	Inhibition	=	3.05	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 8.1 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 17.5 Pct
	Inhibition	=	-6.11	%	Average; N=2
	Inhibition	=	3.59	%	Average; N=2
	Inhibition	=	-1.89	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 7.5 Pct
1.25	MIC	=	1250	nM	Median N= 2; Range 2.5 - 1.25 Um
2.5	MIC	=	2500	nM	Median N= 2
	Inhibition	=	2.4	%	Average; N=2
5	MIC	=	5000	nM	Median N= 2; Range 10 - 5 Um
	Inhibition	=	-4.2	%	Average; N=2

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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL1244617

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: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL1250346
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
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 Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	Inhibition				Dose-dependent effect

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: ACC-ATC-p1-H295R-72hr

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 5 uL; white, solid-bottom, 1536-well tissue-culture treated plates.
2; Time; overnight culture at 37C with 5% CO2.
3; Compounds and control; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
4; Time; 48 hours; 37C with 5% CO2.
5; Reagent; 4 uL; CellTiter-Glo luminescent substrate mix.
6; Time; 20 min at room temperature.
7; Detection; Luminescence; ViewLux plate reader

NOTES (numbers refer to Sequence numbers above)
1. NCI-H295R cells were harvested from a T175 flask and resuspended in ITS-supplemented DMEM serum-free medium at a concentration of 300 000 cells/mL. Then 5 uL of resuspended cells were dispensed into each well of white, solid-bottom, 1536-well tissue-culture-treated plates using a multidrop combi dispenser. The plates were covered with stainless steel gasket lids.
2-3. The plates were cultured overnight at 37C with 5% CO2. Twenty-three nL of compounds (eight selected concentrations from the NPC / MIPE) or positive control (10 mM stock of bortezomib) in DMSO was transferred to each well of the assay plate using a pin tool (Kalypsys, San Diego, CA, USA). The final concentration of the compounds in the 5 uL assay volume ranged from 0.5 nM to 46 uM.
4-6. After 48 hours of incubation at 37C and 5% CO2, 4 uL of CellTilter-Glo luminescent substrate mix (Promega, Madison, WI, USA) was added to each well. Then the plates were incubated for 20 minutes at room temperature.
7. After incubation, luminescence was measured using a ViewLux plate reader (PerkinElmer, Waltham, MA, USA) with a clear filter was used to measure the number of metabolically competent cells. To determine compound activity in the qHTS assay, the titration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. Raw plate reads for each titration point were normalized relative to positive control (doxorubicin hydrochloride, 100% inhibition) and DMSO-only wells (basal, 0%).

REFERENCES:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006536651 uM	Activity at 0.00154 uM	Activity at 0.00686 uM	Activity at 0.022 uM	Activity at 0.039 uM	Activity at 0.068 uM	Activity at 0.151 uM	Activity at 0.587 uM	Activity at 1.774 uM	Activity at 3.811 uM	Activity at 15.43 uM	Activity at 46.10 uM	Compound QC
Inactive			4	0 0 0 0 0 0 1	-17.8666			-16.6983	-4.0433		-7.1475		-7.0864	6.304		7.1197	-17.8666	QC'd by Selleck
Inactive	0	0	4		-0.0872			-9.9635	1.1785		-5.6948		-8.7339	2.9724		-5.4957	-0.0872	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 1	-11.8013			-1.5898	-12.6903		-12.0909		-6.0163	-12.1691		13.1461	-11.8013	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 1	-14.1486			-11.3152	-11.0371		-17.6656		-8.4388	-4.933		-7.662	-14.1486	QC'd by Selleck
Inactive	0	0	4		12.2728			2.9067	-10.3407		12.9809		18.8696	-1.1964		-5.0967	12.2728	QC'd by ChemieTek
Inactive	0	0	4		-6.9902			-4.1489	-7.2823		2.6972		-2.083	-6.5944		-9.687	-6.9902	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 0	0.7103	-1.7201	-6.1276	-7.67		-17.74		0.8746		2.0487	0.7103			QC'd by Selleck
Inactive			4	0 0 0 0 0 0 0	-2.2196			-1.5879	-8.2795		-26.4923		-27.2104	-27.6086		13.6971	-2.2196	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 1	-2.4225			1.7282	-4.2329		-5.9085		-7.3438	-0.6102		-10.1014	-2.4225	QC'd by Selleck
Inactive	0	0	4		-21.7999			-5.1612	-2.4074		1.096		-6.0371	-21.1426		1.2238	-21.7999	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 1	-16.8337			-14.2467	2.1541		-14.8238		-2.2367	-1.4986		2.0921	-16.8337	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 0	20.7917			14.8768	-3.3794		2.4336		-2.045	4.1018		-5.324	20.7917	QC'd by ChemieTek
Inactive			4	0 0 0 0 0 0 0	16.1889			-0.2447	-16.5562		4.4892		-8.4589	-0.5414		1.7141	16.1889	QC'd by MedChem Express
Inactive			4	0 0 0 0 0 0 0	-11.1473			1.3094	0.966		3.9562		0.9787	-7.3794		-1.9302	-11.1473	QC'd by ChemieTek
Inactive	0	0	4		-0.1076			1.44	0.3542		20.8954		-3.3662	9.8023		-0.2806	-0.1076	QC'd by Selleck
Inactive			4	0 0 0 0 0 0 0	3.3009			-10.431	3.5918		0.0156		-4.2202	3.7114		-8.0127	3.3009	QC'd by ChemieTek
Inactive			4	0 0 0 0 0 0 0	-29.2403			-16.5987	-0.3689		4.9054		-2.3078	2.0084		-18.4915	-29.2403	QC'd by MedChem Express
Inactive	0	0	4		1.3528			-22.4199	-8.4671		3.8928		-10.0897	-13.2912		-11.6955	1.3528	QC'd by MedChem Express
Inactive			4	0 0 0 0 0 0 0	-15.1114			2.2664	-2.137		-3.4411		-14.7927	-5.5477		-10.7363	-15.1114	QC'd by ChemieTek
Inactive	0	0	4		0.9398			4.5384	-0.1363		-14.4886		-0.9308	4.3154		-1.3349	0.9398	QC'd by MedChem Express

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: TRND-SARS-CoV-2-cytotox-48hr

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37 C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 h at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin).
6. Incubation. Incubate at for 48h at 37C 5% CO2
7. Reagent. Dispense 4 uL/well of ATPLite 1step luminescence assay reagent (PerkinElmer #6016739).
8. Incubation. Incubate for 15 min at room temperature.
9. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing cells as 100%, and wells without cells (media only control) as 0%.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

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 0.454 uM	Activity at 0.702 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 18.98 uM	Activity at 57.10 uM	Compound QC
Cytotoxic	2.5119	89.963	85	Complete curve; high efficacy	-5.6	2.4064	0.9988	-81.963	8	-1.1	0 0 0 0	-81.0256		4.3424	-26.1944		-82.8623	-81.0256	QC'd by MedChem Express
Cytotoxic	3.1623	94.5377	85	Complete curve; high efficacy	-5.5	4.5045	0.9999	-94.3225	0.2153	-1.1	0 0 0 0	-94.7013		-0.2373	-13.1526		-93.6408	-94.7013	QC'd by SIGMA
Cytotoxic	2.8184	94.817	85	Complete curve; high efficacy	-5.55	2.0479	0.9999	-95.8221	-1.005	-1.1	0 0 0 0	-95.0616		-6.2542	-35.3146		-94.5292	-95.0616	QC'd by APExBIO
Cytotoxic	2.8184	90.5207	85	Complete curve; high efficacy	-5.55	3.0654	0.9989	-88.5207	2	-1.1	0 0 0 0	-86.8835		0	-24.056		-89.9601	-86.8835	QC'd by MedChem Express
Cytotoxic	5.6234	96.9742	84	Complete curve; high efficacy	-5.25	4.095	1	-95.4742	1.5	-1.1	0 0 0 0	-95.8576		1.6559	0		-94.7507	-95.8576	QC'd by SynKinase
Cytotoxic	3.9811	96.1006	84	Complete curve; high efficacy	-5.4	4.5045	1	-95.1006	1	-1.1	0 0 0 0	-94.9108		0.5692	-4.2795		-94.8159	-94.9108	QC'd by Tocris
Cytotoxic	2.5119	77.6563	84	Complete curve; high efficacy	-5.6	2.0479	0.9997	-80.7421	-3.0858	-1.1	0 0 0 0	-80.0369	-5.0715		-39.0219	-77.613		-80.0369	QC'd by Microsource
Cytotoxic	7.9433	99.4986	83	Complete curve; high efficacy	-5.1	4.9549	0.9997	-96.9986	2.5	-1.1	0 0 0 0	-96.805		1.2306	3.5418		-95.9316	-96.805	QC'd by MedChem Express
Cytotoxic	7.0795	97.8358	83	Complete curve; high efficacy	-5.15	4.9549	0.9993	-95.8358	2	-1.1	0 0 0 0	-95.6445		0	3.4249		-95.1788	-95.6445	QC'd by Tocris
Cytotoxic	7.0795	97.3751	83	Complete curve; high efficacy	-5.15	4.095	1	-97.3751	0	-1.1	0 0 0 0	-97.1807		0	-0.6843		-95.5282	-97.1807	QC'd by MedChem Express
Cytotoxic	7.0795	102.4399	83	Complete curve; high efficacy	-5.15	1.6924	0.9998	-100.4399	2	-1.1	0 0 0 0	-96.7629		0	-9.8984		-85.0051	-96.7629	QC'd by MedChem Express
Cytotoxic	7.0795	96.3568	83	Complete curve; high efficacy	-5.15	4.9549	1	-96.3568	0	-1.1	0 0 0 0	-96.1644		0	0		-95.5939	-96.1644	QC'd by MedChem Express
Cytotoxic	7.0795	93.6127	83	Complete curve; high efficacy	-5.15	4.9549	1	-93.6127	0	-1.1	0 0 0 0	-93.4258		0	0		-92.8807	-93.4258	QC'd by MedChem Express
Cytotoxic	8.9125	97.1357	83	Complete curve; high efficacy	-5.05	4.9549	1	-97.1357	0	-1.1	0 0 0 0	-96.9418		0	0		-94.9322	-96.9418	QC'd by APExBIO
Cytotoxic	8.9125	105.034	83	Complete curve; high efficacy	-5.05	1.6436	0.9999	-100.034	5	-1.1	0 0 0 0	-94.7292		3.0536	-3.9173		-76.9038	-94.7292	QC'd by Glixx
Cytotoxic	10	91.3037	82	Complete curve; high efficacy	-5	2.1876	1	-85.8037	5.5	-1.1	0 0 0 0	-84.1212		4.8646	2.5388		-67.7158	-84.1212	QC'd by SIGMA
Cytotoxic	10	98.1252	82	Complete curve; high efficacy	-5	2.8473	0.9999	-97.6252	0.5	-1.1	0 0 0 0	-96.8504		0	0		-83.9555	-96.8504	QC'd by Cayman
Cytotoxic	11.2202	93.8772	82	Complete curve; high efficacy	-4.95	2.4064	0.9998	-92.8772	1	-1.1	0 0 0 0	-91.0561		0	0		-72.1776	-91.0561	QC'd by Selleck
Cytotoxic	0.8913	60.2348	67	Complete curve; partial efficacy	-6.05	3.5117	0.9985	-93.1767	-32.9418	-1.2	0 0 0 0	-93.5509		-51.1212	-90.8041		-91.9137	-93.5509	QC'd by Selleck
Cytotoxic	0.7943	56.6802	67	Complete curve; partial efficacy	-6.1	3.9295	0.9999	-91.2497	-34.5695	-1.2	0 0 0 0	-91.0675	-40.2642		-90.3425	-90.8279		-91.0675	QC'd by MedChem Express

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: CHEMBL1244616

Protocol: N/A

Comment: Journal: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

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
Activity	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：Escherichia coli

External ID: CHEMBL1244615

Protocol: N/A

Comment: Journal: Nat Chem Biol
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

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
Activity	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：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4523582
ChEMBL Target Name: Replicase polyprotein 1ab
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	13.77	%
Inhibition	=	2.35	%
Inhibition	=	21.17	%
Inhibition	=	18.36	%
Inhibition	=	5.381	%
Inhibition	=	18.17	%
Inhibition	=	10.15	%
Inhibition	=	29.56	%
Inhibition	=	18.27	%
Inhibition	=	11.42	%
Inhibition	=	15.4	%
Inhibition	=	7.437	%
Inhibition	=	-3.216	%
Inhibition	=	18	%
Inhibition	=	1.021	%
Inhibition	=	16.4	%
Inhibition	=	2.544	%
Inhibition	=	19.11	%
Inhibition	=	26.15	%
Inhibition	=	5.133	%

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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL1244614

Protocol: N/A

Comment: Journal: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL1250374
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Active

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

来源：NCGC 靶标：

External ID: TRND-SARS-CoV-2-PP

Protocol: PROTOCOL TABLE (format as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.

1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 hr at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of SARS-CoV-2-S pseudotyped particles. [a] PPs are produced with murine leukemia virus pseudotyping. [b] SARS-CoV-2-S is Wuhan-Hu-1 sequence (BEI #NR-52420) with C-terminal 19 amino acid truncation.
6. Centrifuge. Spin-inoculate by centrifugation at 1500 rpm (453 xg) for 45 min at room temperature.
7. Incubation. Incubate at for 48 hr at 37C 5% CO2
8. Centrifuge. Remove supernatant with gentle centrifugation using a Blue Washer (BlueCat Bio).
9. Reagent. Dispense 4 uL/well of Bright-Glo Luciferase detection reagent (Promega #E2620).
10. Incubation. Incubate for 5 min at room temperature.
11. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing SARS-CoV-2-S PP as 100%, and wells containing bald PP (no fusion protein) as 0%.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

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 0.104 uM	Activity at 0.454 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 57.10 uM	Compound QC
Inhibitor	0.7079	34.8288	10	Complete curve; partial efficacy; poor fit	-6.15	4.9549	0.7525	-34.8113	0.0174	-1.4	0 0 0 0	-43.6793		-3.7355	-37.8905	-22.6342	-43.6793	QC'd by MedChem Express
Inhibitor	35.4813	36.7648	10	Single point of activity	-4.45	2.4064	0.8748	-40.7648	-4	-3	0 0 0 0	-31.8873		-11.4596	0	-6.0521	-31.8873	QC'd by Pharmaron
Inhibitor	39.8107	40.3927	10	Single point of activity	-4.4	4.4495	0.7948	-48.5731	-8.1804	-3	0 0 0 0	-41.7275		-5.1127	-20.8986	-3.4837	-41.7275	QC'd by FLUKA
Inhibitor	39.8107	36.3021	10	Single point of activity	-4.4	4.4495	0.9302	-39.3021	-3	-3	0 0 0 0	-33.1684		-8.7659	0	-0.1246	-33.1684	QC'd by Prestwick
Inhibitor	10	91.8254	10	Partial curve; high efficacy; poor fit	-5	3.9295	1	-91.3254	0.5	-2.3	1 0 0 0	-91.1431		-30.038	0	-57.0259	-91.1431	QC'd by APExBIO
Inhibitor	39.8107	88.8726	10	Single point of activity	-4.4	4.9549	0.9981	-87.8726	1	-3	0 0 0 0	-75.3105		0	0	3.3645	-75.3105	QC'd by Microsource
Inhibitor	39.8107	39.074	10	Single point of activity	-4.4	4.9549	0.9982	-38.574	0.5	-3	0 0 0 0	-32.9783		0	0	1.4313	-32.9783	QC'd by Carbosynth
Inhibitor	17.7828	45.6593	10	Partial curve; partial efficacy; poor fit	-4.75	1.9673	0.9887	-54.3257	-8.6664	-2.4	0 0 0 0	-50.2467		-11.0836	-6.8054	-21.6158	-50.2467	QC'd by TargetMol
Inhibitor	39.8107	74.9786	10	Single point of activity	-4.4	4.4495	0.9815	-77.9786	-3	-3	0 0 0 0	-65.3989		-8.9317	0	0	-65.3989	QC'd by MedChem Express
Inhibitor	39.8107	35.788	10	Single point of activity	-4.4	4.4495	0.945	-39.8408	-4.0529	-3	0 0 0 0	-34.034		-8.1712	-5.8755	-0.0441	-34.034	QC'd by Adooq
Inhibitor	19.9526	98.5475	10	Partial curve; high efficacy; poor fit	-4.7	1.9673	0.9936	-101.5475	-3	-2.3	0 0 0 0	-90.5058		-6.6702	0	-28.4282	-90.5058	QC'd by MedChem Express
Inhibitor	39.8107	94.2096	10	Partial curve; high efficacy; poor fit	-4.4	4.4495	0.9731	-106.3898	-12.1802	-2.3	0 0 0 0	-90.4675		-6.8168	-21.693	-10.2877	-90.4675	QC'd by Axon Medchem
Inhibitor	39.8107	68.3394	10	Single point of activity	-4.4	4.9549	0.8933	-61.3394	7	-3	0 0 0 0	-51.5329		0	0	21.3412	-51.5329	QC'd by MedChem Express
Inhibitor	11.2202	45.0575	10	Partial curve; partial efficacy; poor fit	-4.95	1.8579	0.9996	-42.5575	2.5	-2.4	1 0 0 0	-40.794		-21.6798	0	-20.0057	-40.794	QC'd by MedChem Express
Inhibitor	22.3872	113.3323	10	Partial curve; high efficacy; poor fit	-4.65	1.6924	1	-111.3323	2	-2.3	1 0 0 0	-91.8583		-33.8793	0	-25.3979	-91.8583	QC'd by Microsource
Inhibitor	7.0795	44.42	10	Single point of activity	-5.15	4.9549	0.6152	-48.42	-4	-3	0 0 0 0	-44.8333	-14.7954	-20.376	0	-44.8333		QC'd by SIGMA
Inhibitor	39.8107	32.9185	10	Single point of activity	-4.4	4.9549	0.6127	-36.9185	-4	-3	0 0 0 0	-32.0154		2.7163	-20.0828	0	-32.0154	QC'd by Selleck
Inhibitor	39.8107	51.1844	10	Single point of activity	-4.4	4.4495	1	-51.1844	0	-3	0 0 0 0	-42.6537		0	0	0	-42.6537	QC'd by MedChem Express
Inhibitor	10	58.1799	10	Partial curve; partial efficacy; poor fit	-5	3.5117	0.9887	-59.1799	-1	-2.4	0 0 0 0	-59.8069		-4.8747	2.0564	-35.7833	-59.8069	QC'd by DC Chemicals
Inhibitor	39.8107	40.2901	10	Single point of activity	-4.4	4.4495	0.7334	-45.6865	-5.3964	-3	0 0 0 0	-38.9054		-16.4277	-13.0282	-1.1636	-38.9054	QC'd by Adooq

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_2567_2

Protocol: N/A

Comment: Compounds with any of Ki, IC50, Kd, or EC50 activity value <= 10uM are labeled as "Active".
If multiple measurements are available for a given compound, it is labeled as "Active" if any of the measurements meet the criterion. Activity values are checked in the order of Ki, IC50, Kd, and EC50. The first entry that meets the above activity threshold is used to determine "Standard Type", "Standard Relation", and "PubChem Standard Value". Otherwise, the first non-empty entry will be used to set those values.

Standard Type	PubChem Standard Value	Ki	Target Accession(s)	Ligand	Target
Ki	0.024	24		BDBM22113	Adenosylhomocysteine nucleosidase

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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL1244633

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: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL1250374
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
7.0E-5	Kd	=	0.07	nM

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

来源：NCGC 靶标：

External ID: GPx1-biochemical-p4-p7

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Reagent 1; 3 uL; GPx1 enzyme or no enzyme control in 1536-well, black, solid Greiner assay plate.
2; Compound; 25 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head.
3; Incubation; 30 min; room temperature.
4; Reagent 2; 1 uL; 10 nM GPX1, 1 mM GSH, 0.5 mM CHP, 0.5 mM NADPH, 100 nM GR, 0.01% BSA substrate
5; Detection; Fluorescence; ViewLux microplate reader, excitation 340 nm and emission 450 nm.
6; Incubation; 15 min; room temperature.
7; Detection; Fluorescence; ViewLux microplate reader, excitation 340 nm and emission 450 nm.

NOTES (numbers refer to Sequence numbers above)
1. 3 uL of 16.66 nM GPX1 and 0.016% BSA in assay buffer (50 mM Tris-HCl, 2 mM EDTA (pH 7.5), 150 mM NaCl) was added to columns 3-48 of 1536-well assay plates using a BioRAPTR Flying Reagent Dispenser (Let's Go Robotics (LGR), Carlsbad, CA). A no-enzyme control (0.01% BSA in TES assay buffer) was added to columns 1-2.
2. 25 nL of test compounds and DMSO controls were added to each well with a pin tool (Kalypsys).
3. The assay plates were incubated for 30 minutes at room temperature.
4. 1 uL of master mix (500 nM glutathione reductase (GR), 5 mM reduced glutathione (GSH), 2.5 mM NADPH in assay buffer) was added. 1 uL of cumene hydroperoxide (CHP) ([2.5 mM] in 50% EtOH) was then added within 5 minutes to initiate the reaction. Final concentrations were: 10 nM GPX1, 1 mM GSH, 0.5 mM CHP, 0.5 mM NADPH, 100 nM GR, 0.01% BSA.
5. Initial fluorescence readout (t=0) at 340/450 nm was measured using a ViewLux multimodal detector (PerkinElmer, Waltham, MA).
7. Endpoint fluorescence readout (t=15) at 340/450 nm was measured 15 min after room temperature incubation.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

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 0.00305 uM	Activity at 0.016 uM	Activity at 0.076 uM	Activity at 0.400 uM	Activity at 1.958 uM	Activity at 9.517 uM	Activity at 48.83 uM	Compound QC
Inhibitor	1.1535	84.011	86	Complete curve; high efficacy	-5.938	2.9523	0.9935	-85.511	-1.5	-1.1	0 0 0 0 0 0 1	0	0	0.5517	0	-10.1942	-66.3862	-86.3747	0	QC'd by MedChem Express
Inhibitor	4.0381	107.1309	85	Complete curve; high efficacy	-5.3938	1.1	0.9833	-107.6309	-0.5	-1.1	0 0 0 0 0 0 0	-99.1076	3.0643	-3.3561	2.7295	-17.6643	-28.702	-81.8703	-99.1076	QC'd by Prestwick
Inhibitor	4.5309	100.6619	85	Complete curve; high efficacy	-5.3438	1.4641	0.9928	-111.2365	-10.5746	-1.1	0 0 0 0 0 0 0	-102.4277	-6.7289	-14.1368	-11.7774	-11.5064	-34.358	-88.9997	-102.4277	QC'd by Glixx
Inhibitor	3.2076	94.9956	85	Complete curve; high efficacy	-5.4938	1.6924	0.997	-110.0264	-15.0308	-1.1	0 0 0 0 0 0 0	-108.5073	-10.859	-15.7072	-17.8113	-19.7979	-44.1871	-99.3353	-108.5073	QC'd by MedChem Express
Inhibitor	3.2076	94.3335	85	Complete curve; high efficacy	-5.4938	1.5579	0.9917	-98.6297	-4.2962	-1.1	0 0 0 0 0 0 0	-97.268	-10.9671	-0.2469	-8.8219	-8.6028	-35.074	-85.0291	-97.268	QC'd by Vitas
Inhibitor	4.0381	101.2244	85	Complete curve; high efficacy	-5.3938	2.2481	0.9999	-101.2244	0	-1.1	0 0 0 0 0 0 0	-101.0224	0	0	0.6663	-1.57	-17.0563	-89.6716	-101.0224	QC'd by DC Chemicals
Inhibitor	4.5309	102.5293	84	Complete curve; high efficacy	-5.3438	1.8851	0.9958	-104.0293	-1.5	-1.1	0 0 0 0 0 0 0	-100.8035	0	0	-6.9667	0.0183	-19.6985	-87.3271	-100.8035	QC'd by MedChem Express
Inhibitor	5.1525	90.1537	84	Complete curve; high efficacy	-5.288	1.9673	0.9895	-98.5024	-8.3487	-1.1	0 0 0 0 0 0 0	-96.571	-12.4368	-8.9031	-14.8602	-3.6239	-19.2852	-77.5914	-96.571	QC'd by EMD Chemicals
Inhibitor	6.4	96.4761	83	Complete curve; high efficacy	-5.1938	3.9295	0.9988	-94.9761	1.5	-1.1	0 0 0 0 0 0 0	-95.3575	0	3.3535	0	0	2.0026	-79.8012	-95.3575	QC'd by Microsource
Inhibitor	6.4	89.099	83	Complete curve; high efficacy	-5.1938	4.4495	0.9997	-88.599	0.5	-1.1	0 0 0 0 0 0 0	-88.4222	0	0.504	2.2243	0	0	-77.8921	-88.4222	QC'd by SigmaAldrich
Inhibitor	4.0928	572.5887	65	Partial curve; high efficacy	-5.388	2.9023	1	-572.5887	0	-2.1	0 0 0 0 0 0 1	0	0	0	0	0	-52.3008	-521.4833	0	QC'd by Microsource
Inhibitor	2.5479	77.6423	65	Complete curve; partial efficacy	-5.5938	4.5045	0.9919	-92.3162	-14.6738	-1.2	0 0 0 0 0 0 0	-90.5524	-12.7147	-12.5699	-11.8115	-21.2763	-34.6101	-93.8172	-90.5524	QC'd by SIGMA
Inhibitor	2.0239	79.2033	65	Complete curve; partial efficacy	-5.6938	1.111	0.9975	-92.0986	-12.8952	-1.2	0 0 0 0 0 0 0	-89.2428	-13.3008	-14.4831	-11.996	-25.7417	-51.5286	-82.1843	-89.2428	QC'd by SIGMA
Inhibitor	2.5479	39.7531	64	Complete curve; partial efficacy	-5.5938	4.5045	0.9617	-72.8813	-33.1282	-1.2	0 0 0 0 0 0 0	-68.5285	-37.2443	-35.4912	-31.4131	-28.8568	-43.7703	-77.3346	-68.5285	QC'd by Microsource
Inhibitor	5.7812	259.63	50	Partial curve; high efficacy	-5.238	1.6924	0.9999	-259.63	0	-2.1	0 0 0 0 0 0 0	-250.1252	0	0	0	-1.0316	-34.0768	-179.1962	-250.1252	QC'd by Adooq
Inhibitor	4.0928	222.4626	50	Partial curve; high efficacy	-5.388	2.5884	0.9995	-221.4626	1	-2.1	0 0 0 0 0 0 1	0	0	0	0	3.8047	-24.8352	-196.3321	0	QC'd by Glixx
Inhibitor	18.0377	742.5376	49	Partial curve; high efficacy	-4.7438	2.7202	1	-741.5376	1	-2.1	0 0 0 0 0 0 0	-698.2464	0	0	3.8335	0	0	-124.2034	-698.2464	QC'd by Vitas
Inhibitor	16.0761	622.5036	49	Partial curve; high efficacy	-4.7938	2.2526	1	-622.5036	0	-2.1	0 0 0 0 0 0 0	-576.3922	0	0	0	0	-5.8017	-157.3588	-576.3922	QC'd by Glixx
Inhibitor	16.0761	415.8307	46	Partial curve; high efficacy	-4.7938	2.2526	0.9995	-418.3307	-2.5	-2.1	0 0 0 0 0 0 0	-387.3433	-6.0045	0	0	-3.7575	-3.0222	-113.565	-387.3433	QC'd by SIGMA
Inhibitor	16.2936	426.1901	46	Partial curve; high efficacy	-4.788	2.7202	0.9998	-425.6901	0.5	-2.1	0 0 0 0 0 0 0	-400.8381	0	0	0	0	3.5739	-74.4409	-400.8381	QC'd by MedChem Express

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

来源：15316 靶标：N/A

External ID: s-dipg-DIPG17_CTG48h_mipe5_0-1

Protocol: JHH-DIPG-1, SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV were seeded into 1536 well white polystyrene tissue culture treated Corning plates using a MultiDrop Combi dispenser (ThermoFisher Scientific) and small cassette in 5 microL their normal growth media. Growth media was composed of 50% Neurobasal A, 50% DMEM/F12, as well as HEPES, sodium pyruvate, non-essential amino acids, GlutaMAX-I and antibiotic-antimycotic, B27 supplement without Vitamin A, human EGF, human FGF basic, human PDGF-AA and PDGF-BB, and heparin. Each cell line was plated at varying cell densities to allow cells to be in log growth phase at the time of compound addition. 23nL of MIPE 4.0 or MIPE 5.0 compounds as well as controls were added using a pintool dispenser. Controls used were DMSO only (positive control), 9.2uM Bortezomib and empty wells (negative controls). Compound addition occurred 4 hours after cell plating for SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV and 24 hours after cell plating for JHH-DIPG-1. Plates were then incubated for 48 hours at 37 degrees C/95% relative humidity/5% CO2, covered by a stainless steel gasketed lid to prevent evaporation. 3 microL of Cell Titer Glo (Promega) or CellTiter-Fluor (Promega) was added to each well using a solenoid valve dispenser then plates were incubated at room temperature for 15 minutes with a stainless steel lid in place. Luminescence readings were taken using a Viewlux (PerkinElmer) with a 2 second exposure time per plate. Relative luminscense units were used to calculate compound dose response curves which were normalized to DMSO and empty well controls on each plate for 100% cell viability and 0% cell viability, respectively.

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.

3. Detailed PUBCHEM_ACTIVITY_SCORE calculation formula:
a. 80 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.1
b. 60 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.2 and abs(max response) < 40
c. 40 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -2.1 or [curve class = -2.2 and abs(max response)] < 40
d. 20 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = (-1.2 or -2.2) and abs(max response) >= 40
e. 20, if curve class = -1.3, -1.4, -2.3, -2.4, -3
f. 10, if curve class > 0 but not fit the above categories
g. 0, if curve class = 4

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 Concentration_0 %	Activity at Concentration_1 %	Activity at Concentration_2 %	Activity at Concentration_3 %	Activity at Concentration_4 %	Activity at Concentration_5 %	Activity at Concentration_6 %	Activity at Concentration_7 %	Activity at Concentration_8 %	Activity at Concentration_9 %	Activity at Concentration_10 %	Concentration_0 uM	Concentration_1 uM	Concentration_2 uM	Concentration_3 uM	Concentration_4 uM	Concentration_5 uM	Concentration_6 uM	Concentration_7 uM	Concentration_8 uM	Concentration_9 uM	Concentration_10 uM	Compound_QC
Cytotoxic	20.91768	135.9020498	20	Partial curve; high efficacy; poor fit	-4.6794864767	1.4641	0.8863980421	-16.5589936	119.3430562	-2.3	0 0 0 0 0 0 0 1 0 0 0	8.15047	131.697788	109.471717	99.601696	111.432731	110.167865	107.976429	125.741198	-0.738606	94.967604	78.154316	8.15047	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		101.253926	127.324571	115.767189	125.696193	113.041352	129.390266	119.240485	122.258886	123.363896	127.713639	124.999902	101.253926	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Tocris
Inconclusive	0.001662	98.9862637701	10	Complete curve; high efficacy	-8.7794864767	4.9549173134	0.8750837011	105.89072187	6.9044580999	1.1	0 0 0 0 0 0 0 0 0 0 0	86.657668	9.190515	91.350045	120.000704	106.602421	91.354789	123.49336	101.116966	114.944989	105.541353	103.42099	86.657668	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		81.748763	91.078132	97.941934	109.017098	84.606499	82.718241	93.330539	82.104696	90.310441	79.427733	70.235262	81.748763	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Glixx
Inactive			0					0	0	4		27.479238	29.807499	23.754826	37.550119	52.467262	49.638778	44.971419	49.443173	41.199989	44.191538	31.100528	27.479238	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by DC Chemicals
Inactive			0					0	0	4		88.796894	88.932483	107.805452	118.329115	115.576179	104.531392	105.666526	28.456989	31.995075	108.633009	116.55604	88.796894	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.066148	106.5968118141	92	Complete curve; high efficacy	-7.1794864767	2.3331733767	0.9856060804	10.6438142359	117.24062605	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.74429	111.298727	110.14607	116.182798	126.582271	65.374714	17.765909	13.337758	10.270839	13.965139	10.581737	7.74429	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Cayman
Cytotoxic	0.052543	84.93983916	92	Complete curve; high efficacy	-7.2794864767	2.3331733767	0.9909197741	14.87277884	99.812618	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.386841	92.812618	99.298943	107.331073	89.665645	50.969665	18.132435	17.03287	14.615665	17.164667	15.085759	11.386841	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Prestwick
Cytotoxic	20.91768	39.02746125	20	Single point of activity	-4.6794864767	4.5044702849	0.763313211	72.8772605	111.90472175	-3	0 0 0 0 0 0 0 0 0 0 0	74.960448	107.674873	99.350847	115.643094	110.012967	111.330367	117.512906	105.286877	120.363473	118.025882	104.431378	74.960448	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		96.125208	106.000805	107.980951	136.360291	123.114488	114.464932	105.828212	124.785229	105.721751	109.721799	110.009117	96.125208	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Selleck
Inactive			0					0	0	4		110.838301	118.188736	108.142055	118.143856	124.683861	119.252339	115.550272	104.140519	99.571981	102.206837	100.779485	110.838301	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.026334	55.43215625	20	Complete curve; partial efficacy	-7.5794864767	4.4494702849	0.9488906954	49.9672315	105.39938775	-1.2	0 0 0 0 0 0 1 0 0 0 0	46.220357	98.500877	99.546935	118.250142	90.963003	49.961845	50.487433	7.90434	58.578227	48.293009	46.646938	46.220357	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Cytotoxic	16.615504	81.1866300801	41	Partial curve; partial efficacy	-4.7794864767	3.0654483358	0.9311904775	10.1155169199	91.302147	-2.2	0 0 0 0 0 0 0 0 0 0 0	11.748389	93.391993	85.520473	100.053426	91.880897	102.646849	84.985	92.113243	78.142173	93.007334	55.229592	11.748389	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by APExBIO
Inactive			0					0	0	4		107.882632	102.005025	115.270626	121.618589	129.745949	119.314252	113.120462	119.925832	116.630404	129.198219	118.287154	107.882632	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by SIGMA
Cytotoxic	0.525428	55.4400138501	20	Complete curve; partial efficacy; poor fit	-6.2794864767	0.5999999999	0.9033965994	59.8369305999	115.27694445	-1.4	0 0 0 0 0 0 0 1 0 0 0	65.952132	113.14587	111.366916	108.039429	121.569171	96.369545	88.541031	95.598486	-3.272222	68.190148	64.19066	65.952132	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		116.426606	111.728695	104.661632	102.908207	118.66169	104.411628	131.616847	111.339177	109.683848	122.089515	104.570541	116.426606	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		111.563029	101.245309	110.806676	89.948055	93.03796	105.555666	98.878441	90.744257	99.278629	93.092724	102.478972	111.563029	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		94.312646	116.364291	96.723392	93.38067	103.194576	118.534626	35.530657	103.978128	2.541336	104.045452	106.423929	94.312646	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		107.998615	126.055741	109.890503	106.947021	103.860523	117.062791	125.189833	118.834353	30.450566	90.927945	102.053553	107.998615	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		92.894063	116.016249	111.275428	116.926942	115.585332	107.208781	122.053665	115.772929	95.055545	109.970305	96.255476	92.894063	0.00156	0.0046799999999	0.014	0.0421	0.126	0.379	1.1399999999	3.41	10.199999999	30.7	92.2	QC'd by Tocris

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_3581_1

Protocol: N/A

Comment: Compounds with any of Ki, IC50, Kd, or EC50 activity value <= 10uM are labeled as "Active".
If multiple measurements are available for a given compound, it is labeled as "Active" if any of the measurements meet the criterion. Activity values are checked in the order of Ki, IC50, Kd, and EC50. The first entry that meets the above activity threshold is used to determine "Standard Type", "Standard Relation", and "PubChem Standard Value". Otherwise, the first non-empty entry will be used to set those values.

Standard Type	PubChem Standard Value	Kd	Target Accession(s)	Ligand	Target
Kd	7.84E-4	0.784	B5Y1L0	BDBM22113	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Kd	0.0014	1.4	Q5HFG2	BDBM22113	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Kd	2.0E-6	0.002	P0AF12	BDBM22113	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Kd	0.024	24		BDBM22113	Adenosylhomocysteine nucleosidase
Kd	8.6E-5	0.086	Q13126	BDBM22113	S-methyl-5'-thioadenosine phosphorylase
Kd	3.4E-5	0.034	Q13126	BDBM22113	S-methyl-5'-thioadenosine phosphorylase
Kd	3.6E-4	0.36		BDBM50170093	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Kd	0.0012	1.2	O24915	BDBM50170093	Aminodeoxyfutalosine nucleosidase

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

来源：NCGC 靶标：

External ID: FGL-PARP_PEO-CTG96h-MIPE5.0-p1

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Compounds; 20nL; 1536-well white tissue culture-treated plates.
2; Cells; 5 uL; PEO1, PEO4, and PEO1/OlaR cells at 600 cells per well.
3; Incubation; 96 hr; 37C, 95% humidity, 5% CO2.
4; Reagent; 3 uL; CellTiter-Glo (Promega).
5; Incubation; 15 min; room temperature.
6; Detection; Luminescence, PHERAstar (BMG Labtech) plate reader.

NOTES (numbers refer to Sequence numbers above)
1. MIPE 5.0 compounds were acoustically dispensed by Echo Acoustic Liquid Handler (Beckman Coulter Life Sciences). Each compound was plated at an 11-point concentration range with 1:3 dilution. Bortezomib, a proteasome inhibitor (final concentration, 20 uM), was used as a positive.
2. PEO1, PEO4, and PEO1/OlaR were trypsinized and dispensed in 5 uLof growth medium using a Multidrop Combi dispenser at a density of 600 cells per well to allow compounds to be present during the exponential growth phase.
3. Plates were incubated for 96 hours at standard incubator conditions and covered by a stainless steel gasketed lid to prevent evaporation.
4. Three microliters of CellTiter-Glo (Promega) were added to each well.
5. Plates were incubated at room temperature for 15 min with a stainless-steel lid in place.
6. Luminescence readings were taken using PHERAstar (BMG Labtech). Compound dose-response curves were normalized to DMSO and empty well controls on each plate. The average Z-AUC was calculated to determine inactive and active drug responses. Drugs with average Z-AUC values less than -1.0 in PARPi-sensitive and -resistant HGSC cell lines in the MIPE 5.0 dataset were defined as hits, indicating active drugs.

REFERENCES:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

PEO1_ola_R-Z-AUC	PEO1_ola_R-Phenotype	PEO1_ola_R-Potency	PEO1_ola_R-Efficacy	PEO1_ola_R-Activity_Score	PEO1_ola_R-Curve_Description	PEO1_ola_R-Fit_LogAC50	PEO1_ola_R-Fit_HillSlope	PEO1_ola_R-Fit_R2	PEO1_ola_R-Fit_InfiniteActivity	PEO1_ola_R-Fit_ZeroActivity	PEO1_ola_R-Fit_CurveClass	PEO1_ola_R-Excluded_Points	PEO1_ola_R-Max_Response	PEO1_ola_R-Activity_at_00005639010_uM	PEO1_ola_R-Activity_at_000256_uM	PEO1_ola_R-Activity_at_0013_uM	PEO1_ola_R-Activity_at_0064_uM	PEO1_ola_R-Activity_at_0320_uM	PEO1_ola_R-Activity_at_1600_uM	PEO1_ola_R-Activity_at_8010_uM	PEO1_ola_R-Activity_at_3998_uM	PEO1-Z-AUC	PEO1-Phenotype	PEO1-Potency	PEO1-Efficacy	PEO1-Activity_Score	PEO1-Curve_Description	PEO1-Fit_LogAC50	PEO1-Fit_HillSlope	PEO1-Fit_R2	PEO1-Fit_InfiniteActivity
-1.748486862	Cytotoxic	0.0098	75.6681	20	Complete curve; partial efficacy; poor fit	-8.0101	0.9	0.8187	38.0435	113.7116	-1.4	0 0 0 0 0 0 0	19.7418		105.2638	60.5657	55.7154	45.8697	51.9121	37.0732	19.7418	-2.422056816	Cytotoxic	0.0078	98.2879	85	Complete curve; high efficacy	-8.1101	4.095	0.9181	28.4691
-1.396676816	Cytotoxic	0.0389	72.6285	26	Complete curve; partial efficacy	-7.4101	4.095	0.9522	38.2424	110.8708	-1.2	0 0 0 0 0 0 0	22.0625		112.9607	108.4543	45.9375	44.9123	45.1011	40.2596	22.0625	-1.682849749	Cytotoxic	0.0174	61.7663	27	Complete curve; partial efficacy	-7.7601	4.5045	0.973	43.1447
-1.289810323	Cytotoxic	0.4364	60.6265	23	Complete curve; partial efficacy	-6.3601	1.9673	0.998	30.574	91.2005	-1.2	0 0 0 0 0 0 0	32.057		92.5588	89.4895	89.7109	69.6749	35.7173	28.9756	32.057	-1.51409436	Cytotoxic	0.1096	52.6159	25	Complete curve; partial efficacy	-6.9601	4.9549	0.9957	40.1831
-2.187197393	Cytotoxic	0.0389	58.8608	24	Complete curve; partial efficacy	-7.4101	4.5045	0.9859	28.8722	87.733	-1.2	0 0 0 0 0 0 0	22.6953		88.8483	86.324	34.6159	32.4411	32.4218	27.1791	22.6953	-2.439835072	Cytotoxic	0.0174	81.7693	84	Complete curve; high efficacy	-7.7601	1.1105	0.991	24.4706
-1.688999982	Cytotoxic	0.0174	62.839	26	Complete curve; partial efficacy	-7.7601	4.095	0.9951	39.8686	102.7077	-1.2	0 0 0 0 0 0 0	37.08		102.2219	89.1213	43.461	39.8443	38.0398	40.2252	37.08	-1.807353451	Cytotoxic	0.049	59.5903	25	Complete curve; partial efficacy	-7.3101	3.132	0.9485	36.7979
-2.151467879	Cytotoxic	0.2454	56.1501	22	Complete curve; partial efficacy	-6.6101	2.7202	0.9765	20.3635	76.5137	-1.2	0 0 0 0 0 0 0	17.6809		69.8108	76.8114	81.7381	38.4595	24.6978	19.5182	17.6809	-1.94998744	Cytotoxic	0.2754	55.3655	23	Complete curve; partial efficacy	-6.5601	1.6266	0.9978	26.8149
-1.688183612	Cytotoxic	0.1737	89.7804	82	Complete curve; high efficacy	-6.7601	3.132	0.9984	14.8785	104.6589	-1.1	0 0 0 0 0 0 0	13.5532		104.8594	102.8313	101.7005	27.7481	17.8238	12.8544	13.5532	-2.097073142	Cytotoxic	0.1548	78.6188	22	Complete curve; partial efficacy	-6.8101	1.9282	0.9881	16.1888
-2.669259461	Cytotoxic	0.0078	69.8438	25	Complete curve; partial efficacy	-8.1101	2.9523	0.9652	26.1563	96.0001	-1.2	0 0 0 0 0 0 0	19.142		93.4288	39.3765	32.8679	22.787	24.3086	31.5398	19.142	-2.741406614	Cytotoxic	0.0078	70.9309	25	Complete curve; partial efficacy	-8.1101	1.8851	0.9962	27.4103
-1.534196135	Cytotoxic	0.4364	92.9966	81	Complete curve; high efficacy	-6.3601	1.8617	0.986	7.884	100.8807	-1.1	0 0 0 0 0 0 0	6.96		99.3571	93.7882	108.5319	64.3648	18.0896	7.3356	6.96	-2.079878452	Cytotoxic	0.1949	79.9101	22	Complete curve; partial efficacy	-6.7101	3.5117	0.9918	14.8119
-2.239224181	Cytotoxic	0.0389	68.3632	24	Complete curve; partial efficacy	-7.4101	4.5045	0.9741	24.5284	92.8916	-1.2	0 0 0 0 0 0 0	15.5514		91.7014	93.6495	31.4139	33.3032	26.9936	22.6797	15.5514	-3.384080322	Cytotoxic	0.0078	76.5663	23	Complete curve; partial efficacy	-8.1101	1.6266	0.9749	14.207
-1.37962701	Cytotoxic	1.23	61.1328	22	Complete curve; partial efficacy	-5.9101	4.095	0.9958	23.2938	84.4267	-1.2	0 0 0 0 0 0 0	23.0409		85.394	84.3043	87.7139	81.0599	38.4555	24.4914	23.0409	-1.505404731	Cytotoxic	0.5494	73.5571	22	Complete curve; partial efficacy	-6.2601	1	0.9899	21.0413
-2.710453777	Cytotoxic	0.0087	55.943	25	Complete curve; partial efficacy	-8.0601	3.2975	0.9513	27.5266	83.4696	-1.2	0 0 0 0 0 0 0	19.4944		82.8002	39.3099	35.0454	30.2057	25.6995	26.8399	19.4944	-3.575936609	Cytotoxic	0.0062	42.4322	23	Complete curve; partial efficacy	-8.2101	4.9549	0.9949	18.7974
-2.114807879	Cytotoxic	0.0977	59.3487	23	Complete curve; partial efficacy	-7.0101	1.6266	0.9944	24.1568	83.5054	-1.2	0 0 0 0 0 0 0	21.3191		83.1928	80.9782	64.1885	31.3969	28.8308	23.5181	21.3191	-1.926999729	Cytotoxic	0.2454	57.7948	23	Complete curve; partial efficacy	-6.6101	4.9549	0.9763	27.6953
-1.076840187	Cytotoxic	0.1737	81.0708	83	Complete curve; high efficacy	-6.7601	1.6266	0.9732	29.4412	110.5121	-1.1	0 0 0 0 0 0 0	22.857		116.9182	99.3311	102.3348	49.356	33.6997	34.5599	22.857	-1.409208042	Cytotoxic	0.2187	74.3636	23	Complete curve; partial efficacy	-6.6601	3.0654	0.9859	28.7815
-3.27518711	Cytotoxic	0.0062	60.8734	23	Complete curve; partial efficacy	-8.2101	4.095	0.99	18.0643	78.9377	-1.2	0 0 0 0 0 0 0	14.5744		77.2003	21.165	19.6751	21.4856	16.2478	18.1459	14.5744	-3.795041707	Cytotoxic	0.0087	54.7076	22	Complete curve; partial efficacy	-8.0601	3.99	0.9671	11.1126
-1.568711037	Cytotoxic	0.2454	68.5506	23	Complete curve; partial efficacy	-6.6101	3.132	0.965	24.6633	93.2139	-1.2	0 0 0 0 0 0 0	19.1287		92.3968	84.2257	102.7869	43.7293	29.7138	27.1749	19.1287	-1.752700398	Cytotoxic	0.1548	83.8006	82	Complete curve; high efficacy	-6.8101	1.2876	0.9926	20.4649
-2.44866556	Cytotoxic	0.0078	88.982	85	Complete curve; high efficacy	-8.1101	4.095	0.9832	27.0227	116.0048	-1.1	0 0 0 0 0 0 0	17.8697		115.242	37.6666	29.5595	30.7918	27.8718	29.3402	17.8697	-3.27247136	Cytotoxic	0.0098	40.3287	24	Complete curve; partial efficacy	-8.0101	1.1	0.9392	22.1543
-2.134305386	Cytotoxic	0.0078	69	26	Complete curve; partial efficacy	-8.1101	2.3531	0.9431	35.613	104.613	-1.2	0 0 0 0 0 0 0	24.0898		99.6712	52.0169	40.9093	33.6763	38.373	41.9012	24.0898	-2.695362826	Cytotoxic	0.0098	66.9147	25	Complete curve; partial efficacy	-8.0101	1.7137	0.9856	28.043
-1.841563598	Cytotoxic	0.0399	75.396	24	Complete curve; partial efficacy	-7.3989	4.9549	0.9833	24.8484	100.2443	-1.2	0 0 0 0 0 0 0	17.4504	101.5182	93.8381	105.1889	31.8627	30.6864	25.4562	17.4504		-2.172833667	Cytotoxic	0.0089	72.1444	25	Complete curve; partial efficacy	-8.0489	2.7202	0.9845	30.2194
	Cytotoxic	0.0087	58.472	25	Complete curve; partial efficacy	-8.0601	4.045	0.9313	27.6378	86.1098	-1.2	0 0 0 0 0 0 0	23.3872		85.8568	38.1211	24.1036	23.449	27.0635	40.2759	23.3872	-2.647939347	Cytotoxic	0.0123	59.8721	25	Complete curve; partial efficacy	-7.9101	2.4064	0.9747	29.0347

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: CHEMBL4513082

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	Standard Units
Inhibition	=	0.24	%
Inhibition	=	4.58	%
Inhibition	=	-0.3	%
Inhibition	=	-0.3	%
Inhibition	=	-0.04	%
Inhibition	=	-0.04	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	-0.27	%
Inhibition	=	-0.27	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	14.41	%
Inhibition	=	0.39	%

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

来源：15316 靶标：N/A

External ID: s-dipg-DIPG25-MIPE5.0-CTF48h-p1

Protocol: JHH-DIPG-1, SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV were seeded into 1536 well white polystyrene tissue culture treated Corning plates using a MultiDrop Combi dispenser (ThermoFisher Scientific) and small cassette in 5 microL their normal growth media. Growth media was composed of 50% Neurobasal A, 50% DMEM/F12, as well as HEPES, sodium pyruvate, non-essential amino acids, GlutaMAX-I and antibiotic-antimycotic, B27 supplement without Vitamin A, human EGF, human FGF basic, human PDGF-AA and PDGF-BB, and heparin. Each cell line was plated at varying cell densities to allow cells to be in log growth phase at the time of compound addition. 23nL of MIPE 4.0 or MIPE 5.0 compounds as well as controls were added using a pintool dispenser. Controls used were DMSO only (positive control), 9.2uM Bortezomib and empty wells (negative controls). Compound addition occurred 4 hours after cell plating for SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV and 24 hours after cell plating for JHH-DIPG-1. Plates were then incubated for 48 hours at 37 degrees C/95% relative humidity/5% CO2, covered by a stainless steel gasketed lid to prevent evaporation. 3 microL of Cell Titer Glo (Promega) or CellTiter-Fluor (Promega) was added to each well using a solenoid valve dispenser then plates were incubated at room temperature for 15 minutes with a stainless steel lid in place. Luminescence readings were taken using a Viewlux (PerkinElmer) with a 2 second exposure time per plate. Relative luminscense units were used to calculate compound dose response curves which were normalized to DMSO and empty well controls on each plate for 100% cell viability and 0% cell viability, respectively.

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.

3. Detailed PUBCHEM_ACTIVITY_SCORE calculation formula:
a. 80 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.1
b. 60 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.2 and abs(max response) < 40
c. 40 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -2.1 or [curve class = -2.2 and abs(max response)] < 40
d. 20 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = (-1.2 or -2.2) and abs(max response) >= 40
e. 20, if curve class = -1.3, -1.4, -2.3, -2.4, -3
f. 10, if curve class > 0 but not fit the above categories
g. 0, if curve class = 4

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 Concentration_0 %	Activity at Concentration_1 %	Activity at Concentration_2 %	Activity at Concentration_3 %	Activity at Concentration_4 %	Activity at Concentration_5 %	Activity at Concentration_6 %	Activity at Concentration_7 %	Activity at Concentration_8 %	Activity at Concentration_9 %	Activity at Concentration_10 %	Concentration_0 uM	Concentration_1 uM	Concentration_2 uM	Concentration_3 uM	Concentration_4 uM	Concentration_5 uM	Concentration_6 uM	Concentration_7 uM	Concentration_8 uM	Concentration_9 uM	Concentration_10 uM	Compound_QC
Cytotoxic	37.19748	91.1342258495	20	Single point of activity	-4.4294864767	4.9549173134	0.875481372	4.342393835	95.4766196845	-3	0 0 0 0 0 0 0 0 0 0 0	24.57883391	83.22279584	86.15690317	90.29154519	95.26274347	95.65159486	96.59093522	92.85441883	100.06083793	105.84713351	109.6553108	24.57883391	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		93.85099954	79.47769062	82.20956532	93.97758158	90.83062276	94.89075759	90.61244416	81.76876926	90.87727832	84.23366416	90.2317818	93.85099954	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Tocris
Inactive			0					0	0	4		86.1344433	73.98067854	67.23945321	82.5357128	82.37848669	92.21754618	92.86715162	83.87019067	85.26785026	74.65001565	88.90250275	86.1344433	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		89.23645972	83.0370568	79.61469844	87.5254377	64.61081799	69.99047086	101.20265416	68.83476347	63.62901993	53.98793061	90.75410464	89.23645972	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Glixx
Cytotoxic	0.029547	21.649337764	20	Complete curve; partial efficacy; poor fit	-7.5294864767	1.6604358099	0.9561446094	23.652041286	45.30137905	-1.4	0 0 0 0 0 0 0 0 0 0 0	23.41480807	46.80137905	41.80248582	46.94655808	34.97008078	30.11651125	23.51052303	23.7348496	25.94916909	23.04666884	22.09359758	23.41480807	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by DC Chemicals
Inactive			0					0	0	4		89.69858415	87.84336949	67.98533977	80.23988212	82.03837763	92.29191727	74.97990836	85.66983282	86.77136153	68.12569135	93.89564795	89.69858415	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.148086	63.397375006	67	Complete curve; partial efficacy	-6.8294864767	3.9294729863	0.9050293228	36.915708489	100.313083495	-1.2	0 0 0 0 0 0 0 0 0 0 0	21.79048366	96.59879082	94.43025906	103.20673263	104.33173473	101.41829607	52.02437111	50.29840128	50.96295622	43.59671848	18.61758823	21.79048366	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Cayman
Inconclusive	20.91768	631.6850811818	10		-4.6794864767	2.7202212143	0.975632818	714.6895925159	83.0045113341	2.1	0 0 0 0 0 0 0 0 0 0 0	745.08217374	84.37388626	66.2622422	83.05211943	83.9284342	85.53305172	81.27260601	75.16641435	91.53685189	100.75315183	261.07217232	745.08217374	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Prestwick
Inactive			0					0	0	4		120.40429347	117.23356076	115.21849609	108.29317671	75.48048055	106.74453062	100.41237385	110.86019256	105.12953065	111.22572436	108.89664244	120.40429347	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		99.91771699	101.98033829	91.46550091	96.50193217	103.61878878	103.49397924	95.83462625	99.06318399	91.64823837	100.9118831	100.78474636	99.91771699	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Selleck
Inactive			0					0	0	4		99.65479254	107.41424051	104.19606178	97.0227829	97.64026763	101.74012424	103.39301871	112.88722995	111.7787508	113.20176801	101.15631119	99.65479254	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inconclusive	9.343585	50.7375730341	10	Single point of activity	-5.0294864767	4.0949729863	0.8148026191	141.338922044	90.6013490099	3	0 0 0 0 0 0 0 0 0 0 1	113.14744817	97.50265321	77.46662565	86.96133085	92.79304848	102.63091894	88.77452992	85.52355991	91.86463031	94.94244968	135.67627001	113.14744817	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Cytotoxic	20.91768	70.460002122	20	Partial curve; partial efficacy; poor fit	-4.6794864767	1.21	0.8219967057	22.732304318	93.19230644	-2.4	0 0 0 1 0 0 0 0 0 0 0	41.21361635	98.96771645	94.3474023	72.66103908	61.9134786	96.08606294	88.63250681	91.16896301	86.2686356	82.52694031	65.40999615	41.21361635	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by APExBIO
Inactive			0					0	0	4		98.37191731	101.0227377	85.5965364	91.76796683	101.84383168	97.81853288	100.2541168	103.91910324	99.51649589	104.2833848	95.01533917	98.37191731	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by SIGMA
Cytotoxic	14.808584	39.409514256	21	Partial curve; partial efficacy	-4.8294864767	1.8079476909	0.8861691488	60.393805782	99.803320038	-2.2	0 0 0 0 0 0 0 0 0 0 0	65.1610126	99.50750227	99.61224833	102.00943236	98.93012534	89.6273854	107.20283492	101.73821663	99.01890986	94.92302378	79.19302924	65.1610126	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		95.20220335	95.86509309	101.256044	100.79084239	105.65881833	102.36332534	93.0129541	107.79376442	109.54367405	104.25027189	96.91356101	95.20220335	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		116.11066365	109.55798176	104.64236051	113.96538634	120.25184545	112.02474568	85.5247867	93.94234109	92.51697186	121.10071117	115.38270483	116.11066365	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		83.37811478	82.90720958	68.55163275	82.00108591	87.26243762	89.40873549	86.44923201	91.62428911	85.16844732	72.50238696	79.54618215	83.37811478	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		99.79941552	93.61398668	86.36094517	91.83692551	96.62300461	108.81108568	100.63660756	95.55377397	107.99400802	89.90598463	93.86607704	99.79941552	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		86.95535696	92.83545394	98.68657693	104.24344275	105.4936814	97.01412895	99.93539265	101.27292951	96.95032567	90.95682675	91.61634128	86.95535696	0.00156	0.0046799999999	0.014	0.0421	0.126	0.379	1.1399999999	3.41	10.199999999	30.7	92.2	QC'd by Tocris

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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL3607079

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2015
Volume: 23
Issue: 17
First Page: 5326
Last Page: 5333
DOI: 10.1016/j.bmc.2015.07.059

Target ChEMBL ID: CHEMBL1250346
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Activity Comment
Activity	Active

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

来源：NCGC 靶标：

External ID: NSD2-synergy-p-2C

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006759500 uM	Activity at 0.00271 uM	Activity at 0.016 uM	Activity at 0.071 uM	Activity at 0.355 uM	Activity at 1.898 uM	Activity at 9.229 uM	Activity at 44.90 uM	Compound QC
Inactive				0	0	4		9.3597	0	0	0	0	0	2.2289	0	9.3597	QC'd by Microsource
Inactive	-4.475	4.9549	0.8748	-21.4867	4	4	0 0 0 0 0 0 0 0	-17.0722	6.1042	2.8293	0	7.4025	0	6.1286	5.2151	-17.0722	QC'd by Vitas
Inactive	-8.275	1.1705	0.6611	2	-6.667	4	0 0 0 0 0 0 0 0	-1.0776	-6.3892	-2.9698	-1.7372	5.874	0.3532	2.419	2.3477	-1.0776	QC'd by Labotest
Inactive	-4.425	4.9549	0.4933	-23.5282	-3	4	0 0 0 0 0 0 0 0	-17.9402	0.3948	-8.1012	-10.4184	-5.5544	1.8102	-4.7765	5.7051	-17.9402	QC'd by Vitas
Inactive				0	0	4		0	7.8331	0	0	9.3496	0	8.3936	8.8574	0	QC'd by Sequoia
Inactive				0	0	4		0	2.1346	2.0873	2.8787	2.1981	0	1.0717	0	0	QC'd by SIGMA
Inactive				0	0	4		0	6.7477	0	7.719	6.3706	0	0	0	0	QC'd by Prestwick
Inactive				0	0	4		1.3259	8.1273	0	0	7.3085	6.1485	9.7634	0	1.3259	QC'd by Enzo
Inactive	-6.775	4.9549	0.7871	-25.4234	-14.7892	4	1 0 0 0 0 0 0 1	-14.8266	-40.4001	-18.8558	-14.3881	-11.9076	-28.2695	-23.675	-23.6904	-14.8266	QC'd by Microsource
Inactive				0	0	4		0	0	0	3.2238	5.3823	0	7.5034	0	0	QC'd by Microsource
Inactive	-4.475	4.9549	0.4377	-10.0741	2	4	0 0 0 0 0 0 0 0	-7.9784	0	0	6.8904	-2.1283	0	0.7614	9.8865	-7.9784	QC'd by Labotest
Inactive				0	0	4		-2.1184	4.7394	4.4107	-0.6138	5.1674	0	2.3218	-1.3941	-2.1184	QC'd by Microsource
Inactive				0	0	4		0	0.2342	2.9725	5.1318	0	2.0235	0	0.0589	0	QC'd by Enzo
Inactive	-8.725	0.6	0.7945	4.5	-11.9886	4	0 0 0 0 0 0 0 1	-9.0185	-8.3238	-0.4567	0.9031	0.0721	3.3394	7.7262	3.0826	-9.0185	QC'd by Vitas
Inactive	-9.125	4.9549	0.5569	5	-5.3552	4	0 0 0 0 0 0 0 1	-2.6103	-2.796	6.9995	3.4228	1.6101	8.0983	7.0134	2.0138	-2.6103	QC'd by Specs
Inactive				0	0	4		0.9896	0	0	9.6344	0	0	4.2786	0	0.9896	QC'd by GVK
Inactive	-5.525	4.095	0.6337	-3.6963	3	4	0 0 0 0 0 0 0 0	-3.4671	3.2926	6.7211	0	4.9171	0	2.2046	-3.4969	-3.4671	QC'd by Prestwick
Inactive				0	0	4		3.1269	3.0732	0	6.5383	2.8274	0	-3.4128	8.3114	3.1269	QC'd by Labotest
Inactive				0	0	4		0	0	2.578	6.6592	0	0	0	3.3663	0	QC'd by Prestwick
Inactive				0	0	4		2.6761	0	0	8.9375	0	0	0.408	0	2.6761	QC'd by Prestwick Chemical; Inc.

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

来源：15316 靶标：N/A

External ID: s-dipg-DIPG13_CTG48h_mipe5_0-1

Protocol: JHH-DIPG-1, SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV were seeded into 1536 well white polystyrene tissue culture treated Corning plates using a MultiDrop Combi dispenser (ThermoFisher Scientific) and small cassette in 5 microL their normal growth media. Growth media was composed of 50% Neurobasal A, 50% DMEM/F12, as well as HEPES, sodium pyruvate, non-essential amino acids, GlutaMAX-I and antibiotic-antimycotic, B27 supplement without Vitamin A, human EGF, human FGF basic, human PDGF-AA and PDGF-BB, and heparin. Each cell line was plated at varying cell densities to allow cells to be in log growth phase at the time of compound addition. 23nL of MIPE 4.0 or MIPE 5.0 compounds as well as controls were added using a pintool dispenser. Controls used were DMSO only (positive control), 9.2uM Bortezomib and empty wells (negative controls). Compound addition occurred 4 hours after cell plating for SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV and 24 hours after cell plating for JHH-DIPG-1. Plates were then incubated for 48 hours at 37 degrees C/95% relative humidity/5% CO2, covered by a stainless steel gasketed lid to prevent evaporation. 3 microL of Cell Titer Glo (Promega) or CellTiter-Fluor (Promega) was added to each well using a solenoid valve dispenser then plates were incubated at room temperature for 15 minutes with a stainless steel lid in place. Luminescence readings were taken using a Viewlux (PerkinElmer) with a 2 second exposure time per plate. Relative luminscense units were used to calculate compound dose response curves which were normalized to DMSO and empty well controls on each plate for 100% cell viability and 0% cell viability, respectively.

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.

3. Detailed PUBCHEM_ACTIVITY_SCORE calculation formula:
a. 80 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.1
b. 60 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.2 and abs(max response) < 40
c. 40 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -2.1 or [curve class = -2.2 and abs(max response)] < 40
d. 20 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = (-1.2 or -2.2) and abs(max response) >= 40
e. 20, if curve class = -1.3, -1.4, -2.3, -2.4, -3
f. 10, if curve class > 0 but not fit the above categories
g. 0, if curve class = 4

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 Concentration_0 %	Activity at Concentration_1 %	Activity at Concentration_2 %	Activity at Concentration_3 %	Activity at Concentration_4 %	Activity at Concentration_5 %	Activity at Concentration_6 %	Activity at Concentration_7 %	Activity at Concentration_8 %	Activity at Concentration_9 %	Activity at Concentration_10 %	Concentration_0 uM	Concentration_1 uM	Concentration_2 uM	Concentration_3 uM	Concentration_4 uM	Concentration_5 uM	Concentration_6 uM	Concentration_7 uM	Concentration_8 uM	Concentration_9 uM	Concentration_10 uM	Compound_QC
Cytotoxic	33.152289	123.4768077299	20	Single point of activity	-4.4794864767	4.9549173134	0.8843306536	-11.4750609999	112.00174673	-3	0 0 0 0 0 0 0 0 0 0 0	8.459464	108.132089	108.598322	93.049264	117.935057	107.628887	137.448055	122.654751	105.203701	107.33169	109.282221	8.459464	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inconclusive	2.63338	30.729437	10	Complete curve; partial efficacy; poor fit	-5.5794864767	4.9549173134	0.7048457687	138.8756955	108.1462585	1.4	0 0 0 0 0 0 0 0 0 0 1	78.880916	108.117553	115.28756	114.0642	114.663595	102.49763	89.762403	114.749372	108.291252	143.278688	134.072721	78.880916	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Tocris
Inconclusive	0.001048	32.10881536	10	Complete curve; partial efficacy; poor fit	-8.9794864767	4.9549173134	0.601529813	105.30076896	73.1919536	1.4	0 0 0 0 0 1 0 0 0 0 1	87.825068	77.349581	114.342382	108.185159	99.126883	99.25727	142.872301	97.40628	103.633138	118.925855	100.968915	87.825068	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		75.101541	85.782548	100.283437	88.738914	91.302639	80.45031	83.509673	99.184414	54.590015	80.223362	78.726706	75.101541	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Glixx
Cytotoxic	0.033152	73.08463505	74	Complete curve; partial efficacy	-7.4794864767	0.3	0.7857230189	6.5481302	79.63276525	-1.2	0 0 0 0 0 0 0 0 0 0 0	7.009231	56.814735	72.462766	52.824062	30.769737	34.554888	32.359335	30.8747	36.278492	25.405465	11.973765	7.009231	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by DC Chemicals
Inactive			0					0	0	4		92.91365	106.032751	114.319381	119.332882	105.287718	104.568624	112.009963	124.910228	111.272175	133.216738	95.713766	92.91365	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.052543	116.532771265	91	Complete curve; high efficacy	-7.2794864767	4.9549173134	0.967089477	17.92036948	134.453140745	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.730128	121.906597	125.013539	137.710462	153.336525	46.196634	23.305067	23.894049	20.279072	28.180477	7.792604	5.730128	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Cayman
Cytotoxic	10.483674	35.8502646	20	Complete curve; partial efficacy	-4.9794864767	4.9549173134	0.8014048658	43.6737268	79.5239914	-1.2	0 0 0 0 0 0 0 0 0 0 0	44.25479	82.160106	76.012658	81.543817	75.224388	90.615936	67.54192	85.89188	70.838023	83.066325	47.834815	44.25479	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Prestwick
Inactive			0					0	0	4		79.845333	93.445863	107.785258	98.437738	99.945198	98.194294	82.640002	134.755302	98.114799	93.577217	76.930847	79.845333	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		86.173009	114.561497	121.545109	107.404273	129.191194	138.742311	105.312996	96.544704	89.081354	116.112186	114.668583	86.173009	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Selleck
Inactive			0					0	0	4		95.626043	93.941926	92.973952	118.147532	97.589991	114.197372	93.159681	126.628318	88.810879	75.899274	116.938256	95.626043	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.002347	66.9666587	20	Complete curve; partial efficacy	-8.6294864767	1.331	0.8038170866	62.7159468	129.6826055	-1.2	0 0 0 0 0 0 0 0 0 0 0	61.849141	122.50431	93.479011	67.936385	86.403875	64.147961	49.287265	64.655775	51.821168	64.97006	69.943032	61.849141	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Cytotoxic	16.615504	93.5187708	41	Partial curve; partial efficacy	-4.7794864767	1.0999999999	0.8458125268	6.28768235	99.80645315	-2.2	0 0 0 0 0 0 0 0 0 0 0	25.112804	96.795113	98.366063	88.566966	114.886001	101.482756	86.909341	112.440189	96.774389	66.248071	64.183604	25.112804	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by APExBIO
Inactive			0					0	0	4		91.473679	90.621579	109.921672	105.565332	130.742561	115.841089	102.213097	125.1864	116.907867	94.492528	112.575039	91.473679	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by SIGMA
Cytotoxic	9.343585	107.48774	20	Partial curve; high efficacy; poor fit	-5.0294864767	0.3	0.7125591242	22.4197114	129.9074514	-2.3	0 0 0 0 0 0 0 0 0 0 0	48.304721	129.195376	124.692009	134.063213	93.483614	104.238402	93.76418	94.98283	108.718485	78.539239	88.137797	48.304721	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	4.682885	31.4746017001	20	Complete curve; partial efficacy; poor fit	-5.3294864767	3.5117481694	0.6558226513	86.6034791999	118.0780809	-1.4	0 0 0 1 0 0 0 0 0 0 0	84.357972	122.082612	129.403283	120.596943	-0.398636	96.965696	107.059014	127.21666	122.214687	99.138241	89.849426	84.357972	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inconclusive	0.001176	37.744698	10	Complete curve; partial efficacy; poor fit	-8.9294864767	4.9549173134	0.6382635662	108.381368	70.63667	1.4	0 0 0 0 0 0 0 0 0 0 0	102.870375	74.814484	107.025103	103.350416	120.434181	111.743559	108.603873	95.881107	106.168475	121.592624	103.440686	102.870375	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		82.853446	86.53478	95.54842	97.905373	93.248976	91.887912	86.165292	101.237684	107.533068	91.564376	82.171826	82.853446	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inconclusive	0.001048	42.8706232	10	Complete curve; partial efficacy; poor fit	-8.9794864767	4.9549173134	0.4347488409	109.3360932	66.46547	1.4	0 0 0 1 0 0 0 0 0 0 0	104.063191	72.822474	136.392514	114.717194	146.146724	93.252574	116.095525	111.901871	93.237295	100.661581	115.428107	104.063191	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		95.154144	100.359863	119.042914	91.457487	101.841871	100.866546	99.107206	115.317614	107.964032	132.325945	102.727453	95.154144	0.00156	0.0046799999999	0.014	0.0421	0.126	0.379	1.1399999999	3.41	10.199999999	30.7	92.2	QC'd by Tocris

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

来源：NCGC 靶标：

External ID: NSD2-synergy-p-9B

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

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 0.0000299492 uM	Activity at 0.0001469594 uM	Activity at 0.0006759500 uM	Activity at 0.00129 uM	Activity at 0.00271 uM	Activity at 0.00485 uM	Activity at 0.00758 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.355 uM	Activity at 0.588 uM	Activity at 1.399 uM	Activity at 1.898 uM	Activity at 4.965 uM	Activity at 9.229 uM	Activity at 17.27 uM	Activity at 44.90 uM	Compound QC
Inhibitor	0.0015	95.0131	100	Complete curve; high efficacy	-8.8295	4.9549	0.995	-92.9859	2.0272	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.2587			-1.6791		-84.9271		-90.9202	-90.8631		-90.7375	-92.2911		-92.6732	-94.1019		-94.0673		-96.0913	-96.2587	QC'd by SIGMA
Inhibitor	0.0017	96.0144	100	Complete curve; high efficacy	-8.7683	3.2475	0.9987	-95.3786	0.6358	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9294		1.7123	-0.1391	-34.4453		-93.3159	-93.9442		-94.1795		-94.3745	-94.7424		-94.9325	-95.6129		-96.9294			QC'd by MedChem Express
Inhibitor	0.0017	101.1335	100	Complete curve; high efficacy	-8.7683	4.5045	0.9988	-96.4557	4.6778	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.6254		2.9383	5.3252	-23.8352		-93.6078	-94.3407		-94.7755		-96.5382	-96.9802		-98.093	-97.488		-98.6254			QC'd by MedChem Express
Inhibitor	0.0014	95.7664	100	Complete curve; high efficacy	-8.8683	3.0654	0.9932	-91.7312	4.0352	-1.1	0 0 0 0 0 0 0 0 0 0 0	-94.3736		0	6.5073	-50.3576		-85.2142	-89.4583		-90.3553		-90.6328	-93.2878		-91.6178	-92.6738		-94.3736			QC'd by MedChem Express
Inhibitor	0.0027	92.0567	99	Complete curve; high efficacy	-8.575	3.99	0.9971	-93.082	-1.0254	-1.1	0 0 0 0 0 0 0 0	-97.5703			-1.153		-56.5542			-91.9507		-92.331		-93.0234			-92.9105		-92.2466		-97.5703	QC'd by Alfa Aesar
Inhibitor	0.0027	86.1528	99	Complete curve; high efficacy	-8.575	4.9549	0.9984	-92.0573	-5.9045	-1.1	0 0 0 0 0 0 0 0	-92.9872			-5.0961		-62.3948			-91.5014		-91.2009		-92.0539			-90.8793		-91.9519		-92.9872	QC'd by Microsource
Inhibitor	0.0021	98.4878	99	Complete curve; high efficacy	-8.675	4.5045	0.9983	-91.9795	6.5083	-1.1	0 0 0 0 0 0 0 0	-94.0485			5.8681		-73.3835			-89.9758		-90.798		-91.9458			-91.2065		-93.7497		-94.0485	QC'd by Bosche
Inhibitor	7.0E-4	82.7334	99	Complete curve; high efficacy	-9.175	0.6	0.8847	-82.6567	0.0767	-1.1	0 0 0 0 0 0 0 0	-94.3569			-37.5208		-62.7186			-72.7916		-74.3825		-79.8918			-76.6331		-78.5528		-94.3569	QC'd by Selleck
Inhibitor	0.0037	95.0819	99	Complete curve; high efficacy	-8.4362	1.2221	0.9994	-94.5205	0.5614	-1.1	0 0 0 0 0 0 0	-93.7704	-1.1631	0.6157	-11.9264			-47.6173		-82.383		-92.7843			-93.7704							QC'd by Adooq
Inhibitor	0.0033	94.0479	99	Complete curve; high efficacy	-8.4795	3.5117	0.9958	-93.9623	0.0856	-1.1	0 0 0 0 0 0 0 0 0 0 0	-97.8774			1.2665		-23.1756		-88.8678	-90.2585		-91.8229	-92.3997		-94.1271	-95.2991		-93.6757		-95.8566	-97.8774	QC'd by MedChem Express
Inhibitor	0.0047	102.0075	98	Complete curve; high efficacy	-8.3295	2.2481	0.997	-94.1763	7.8312	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.7173			5.6987		-9.7434		-65.3554	-90.638		-91.2058	-92.371		-92.7427	-94.2549		-94.3053		-96.979	-98.7173	QC'd by GVK
Inhibitor	0.0047	100.429	98	Complete curve; high efficacy	-8.325	3.6772	0.9994	-93.2276	7.2013	-1.1	0 0 0 0 0 0 0 0	-94.7435			8.1328		-8.6557			-90.5176		-92.1158		-93.5383			-93.4255		-92.4974		-94.7435	QC'd by Prestwick
Inhibitor	0.0038	96.7634	98	Complete curve; high efficacy	-8.425	3.99	0.9994	-92.0205	4.743	-1.1	0 0 0 0 0 0 0 0	-93.5167			4.0536		-21.1619			-91.8053		-91.1174		-91.9789			-90.7784		-91.2901		-93.5167	QC'd by Selleck
Inhibitor	0.0045	90.5397	98	Complete curve; high efficacy	-8.3466	4.5045	0.9995	-92.4565	-1.9167	-1.1	0 0 0 0 0 0 0	-93.156					-4.128		-89.5728		-91.2217			-93.3904		-92.524		-93.0057			-93.156	QC'd by Selleck
Inhibitor	0.0052	98.2987	98	Complete curve; high efficacy	-8.288	4.9549	0.9993	-92.6581	5.6406	-1.1	0 0 0 0 0 0 0	-93.5941					0			-91.9394		-91.381		-91.3804			-93.5391		-93.3571		-93.5941	QC'd by ChemieTek
Inhibitor	0.0052	98.8546	98	Complete curve; high efficacy	-8.288	0.6	0.9861	-94.1197	4.7349	-1.1	0 0 0 0 0 0 0	-93.9318					-33.6729			-64.3585		-76.1096		-84.2151			-92.4038		-93.1111		-93.9318	QC'd by MedChem Express
Inhibitor	0.004	86.0426	98	Complete curve; high efficacy	-8.3992	4.5045	0.9996	-92.288	-6.2454	-1.1	0 0 0 0 0 0 0	-91.795				-7.0299			-86.4668		-91.4418		-93.2202			-92.6549		-92.4417		-91.795		QC'd by Selleck
Inhibitor	0.0046	98.0203	98	Complete curve; high efficacy	-8.338	3.5117	0.9996	-93.1684	4.8519	-1.1	0 0 0 0 0 0 0	-93.7644					-11.8828			-91.4502		-92.2553		-94.1095			-92.9439		-93.2642		-93.7644	QC'd by SIGMA
Inhibitor	0.0042	104.4497	98	Complete curve; high efficacy	-8.3795	4.9549	0.9968	-93.9204	10.5293	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.6259			8.6675		7.5142		-90.2575	-91.0844		-91.1114	-92.6871		-93.2743	-95.4523		-94.079		-95.5345	-96.6259	QC'd by BioAustralis
Inhibitor	0.0042	94.9421	98	Complete curve; high efficacy	-8.3795	2.8473	0.9968	-94.7591	0.183	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9399			0.6808		-16.1375		-78.234	-91.1234		-91.9081	-92.3507		-95.4781	-97.4887		-95.7111		-95.4747	-96.9399	QC'd by ActiveBioChem

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

来源：15316 靶标：N/A

External ID: s-dipg-DIPG25_CTG48h_mipe5_0-2

Protocol: JHH-DIPG-1, SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV were seeded into 1536 well white polystyrene tissue culture treated Corning plates using a MultiDrop Combi dispenser (ThermoFisher Scientific) and small cassette in 5 microL their normal growth media. Growth media was composed of 50% Neurobasal A, 50% DMEM/F12, as well as HEPES, sodium pyruvate, non-essential amino acids, GlutaMAX-I and antibiotic-antimycotic, B27 supplement without Vitamin A, human EGF, human FGF basic, human PDGF-AA and PDGF-BB, and heparin. Each cell line was plated at varying cell densities to allow cells to be in log growth phase at the time of compound addition. 23nL of MIPE 4.0 or MIPE 5.0 compounds as well as controls were added using a pintool dispenser. Controls used were DMSO only (positive control), 9.2uM Bortezomib and empty wells (negative controls). Compound addition occurred 4 hours after cell plating for SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV and 24 hours after cell plating for JHH-DIPG-1. Plates were then incubated for 48 hours at 37 degrees C/95% relative humidity/5% CO2, covered by a stainless steel gasketed lid to prevent evaporation. 3 microL of Cell Titer Glo (Promega) or CellTiter-Fluor (Promega) was added to each well using a solenoid valve dispenser then plates were incubated at room temperature for 15 minutes with a stainless steel lid in place. Luminescence readings were taken using a Viewlux (PerkinElmer) with a 2 second exposure time per plate. Relative luminscense units were used to calculate compound dose response curves which were normalized to DMSO and empty well controls on each plate for 100% cell viability and 0% cell viability, respectively.

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.

3. Detailed PUBCHEM_ACTIVITY_SCORE calculation formula:
a. 80 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.1
b. 60 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.2 and abs(max response) < 40
c. 40 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -2.1 or [curve class = -2.2 and abs(max response)] < 40
d. 20 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = (-1.2 or -2.2) and abs(max response) >= 40
e. 20, if curve class = -1.3, -1.4, -2.3, -2.4, -3
f. 10, if curve class > 0 but not fit the above categories
g. 0, if curve class = 4

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 Concentration_0 %	Activity at Concentration_1 %	Activity at Concentration_2 %	Activity at Concentration_3 %	Activity at Concentration_4 %	Activity at Concentration_5 %	Activity at Concentration_6 %	Activity at Concentration_7 %	Activity at Concentration_8 %	Activity at Concentration_9 %	Activity at Concentration_10 %	Concentration_0 uM	Concentration_1 uM	Concentration_2 uM	Concentration_3 uM	Concentration_4 uM	Concentration_5 uM	Concentration_6 uM	Concentration_7 uM	Concentration_8 uM	Concentration_9 uM	Concentration_10 uM	Compound_QC
Cytotoxic	18.642902	126.15485868	41	Partial curve; high efficacy	-4.7294864767	2.3331733767	0.8957088719	-3.21467216	122.94018652	-2.1	0 0 0 0 0 0 0 0 0 0 0	7.036886	135.181363	130.1405	104.362997	119.774039	111.275951	122.925455	143.049958	104.930586	124.48153	77.3734	7.036886	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		103.545737	123.621755	100.682459	123.474568	103.869227	113.528395	105.680422	111.096214	117.297596	118.942261	119.467475	103.545737	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Tocris
Cytotoxic	16.615504	44.3540282	21	Partial curve; partial efficacy	-4.7794864767	4.4494702849	0.782865159	63.3892022	107.7432304	-2.2	0 0 0 0 0 0 0 0 0 0 0	60.487552	107.383667	104.781148	117.214482	98.930031	100.42572	97.352274	106.273793	114.136965	121.891918	88.784558	60.487552	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		80.328991	83.541127	117.899597	87.599574	100.967246	92.678985	88.219992	99.605631	108.527593	72.992134	90.842262	80.328991	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Glixx
Cytotoxic	0.006615	36.85612904	77	Complete curve; partial efficacy	-8.1794864767	0.8999999999	0.9521063813	8.50187096	45.358	-1.2	0 0 0 0 0 0 0 0 0 0 0	4.244148	41.358	34.145846	29.074887	14.258801	14.557676	11.190844	13.399812	9.415033	9.050603	5.660838	4.244148	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by DC Chemicals
Cytotoxic	0.001176	31.29591164	20	Complete curve; partial efficacy; poor fit	-8.9294864767	4.9549173134	0.4564493562	96.15583006	127.4517417	-1.4	0 0 0 0 0 0 0 0 0 0 0	80.677741	123.759964	94.851007	101.736722	101.077861	92.567357	111.282872	104.71354	91.134913	99.402696	82.790421	80.677741	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.029547	108.166176992	93	Complete curve; high efficacy	-7.5294864767	1.8851180601	0.9697902545	16.354511228	124.52068822	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.895046	133.4495	113.437443	113.105037	96.938274	27.745985	20.817125	19.298723	25.423048	25.152487	8.551472	5.895046	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Cayman
Cytotoxic	16.615504	48.9041264	20	Partial curve; partial efficacy; poor fit	-4.7794864767	0.6	0.6935076093	45.1871345	94.0912609	-2.4	0 0 0 0 0 0 0 0 0 0 0	57.669268	94.25604	92.771981	109.317059	93.527978	78.884319	85.689906	89.343997	82.019559	86.209669	71.201219	57.669268	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Prestwick
Inactive			0					0	0	4		128.815446	99.545739	114.716369	103.287918	98.838545	97.453949	100.234231	91.379116	113.399625	125.175692	79.031756	128.815446	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		89.193791	122.605607	106.43189	111.068548	105.130989	121.762734	93.238715	112.033644	122.43667	102.501996	105.786003	89.193791	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Selleck
Inconclusive	8.327479	40.02062363	10	Partial curve; partial efficacy; poor fit	-5.0794864767	0.4	0.3959180781	139.43954268	99.41891905	2.4	0 0 0 0 0 0 0 0 0 0 0	130.742167	95.873383	105.321664	90.483902	125.703545	95.047279	101.583048	121.782718	112.263002	101.33735	127.403662	130.742167	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.011763	95.423259088	20	Complete curve; high efficacy; poor fit	-7.9294864767	0.5999999999	0.9400776468	49.171944812	144.5952039	-1.3	0 0 0 0 0 0 0 0 1 0 0	44.332311	137.402192	104.536339	103.477508	99.696556	71.493658	62.506017	54.180794	53.63088	103.504729	58.000938	44.332311	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Cytotoxic	33.152289	127.74620988	20	Partial curve; high efficacy; poor fit	-4.4794864767	0.3	0.5331979063	-20.28688418	107.4593257	-2.3	0 0 0 0 0 0 0 0 0 0 0	8.345887	118.47193	74.072233	87.768892	94.528963	72.734865	81.819706	77.547837	88.541717	79.57216	66.383412	8.345887	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by APExBIO
Inactive			0					0	0	4		133.178033	137.067799	133.443737	114.171856	99.584738	123.606191	130.745107	104.902403	121.538454	105.00966	109.594919	133.178033	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by SIGMA
Cytotoxic	6.614751	118.84331188	43	Partial curve; high efficacy	-5.1794864767	0.3	0.8702797686	9.02331972	127.8666316	-2.1	0 0 0 0 0 0 0 0 0 0 0	38.752713	131.657067	112.576146	119.032119	90.392279	100.246645	104.884163	94.881145	80.536658	80.191118	61.157951	38.752713	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		121.571519	113.578656	119.299731	106.740835	107.123683	106.258077	100.355347	128.225974	92.829566	113.02715	119.615628	121.571519	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		114.10255	106.795649	104.918473	117.387121	100.578191	93.660496	104.716086	97.616338	111.949898	147.441027	98.022102	114.10255	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		87.018235	102.763697	93.662067	88.65826	82.92366	96.236805	115.491274	104.944571	99.004199	94.994656	89.542123	87.018235	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		113.561231	126.425316	107.279423	94.516518	113.95201	87.102689	104.49478	104.282344	83.261185	125.027621	89.903851	113.561231	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		101.413011	106.644436	110.826043	110.981093	87.714302	97.431694	95.978601	102.836951	116.292188	96.225349	110.394607	101.413011	0.00156	0.0046799999999	0.014	0.0421	0.126	0.379	1.1399999999	3.41	10.199999999	30.7	92.2	QC'd by Tocris

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

来源：NCGC 靶标：

External ID: s-sky_synergy-MV-411_DR-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on drug resistant SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multidrop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

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 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.008	82.2034	84	Complete curve; high efficacy	-8.0992	1.01	0.9669	21.0427	103.2462	-1.1	0 0 0 0 0 0 0	13.1884		95.4748			59.0672		35.8423		31.6652			21.9238		22.0706		13.1884			QC'd by Analyticon
Cytotoxic	0.0259	81.0572	83	Complete curve; high efficacy	-7.5862	4.9549	0.923	16.4972	97.5544	-1.1	0 0 0 0 0 0 0	2.5125			97.0035			93.2685		8.947		36.6707			23.4209		12.5374		2.5125		QC'd by MedChem Express
Cytotoxic	0.8199	85.2901	83	Complete curve; high efficacy	-6.0862	1.7529	0.994	32.3577	117.6478	-1.1	0 0 0 0 0 0 0	34.7953			115.2038			115.6711		122.13		98.3734			49.1232		31.0106		34.7953		QC'd by Glixx
Cytotoxic	0.01	90.4383	83	Complete curve; high efficacy	-7.9992	1.0641	0.9856	19.9781	110.4164	-1.1	0 0 0 0 0 0 0	13.8267		101.7041			71.2241		35.8056		28.6279			25.0828		19.4787		13.8267			QC'd by Analyticon
Cytotoxic	0.0092	105.8361	83	Complete curve; high efficacy	-8.0362	4.095	0.9984	16.204	122.0401	-1.1	0 0 0 0 0 0 0	13.8473			120.9689			28.8486		18.131		17.3683			17.3537		14.6878		13.8473		QC'd by SIGMA
Cytotoxic	0.4683	84.0955	83	Complete curve; high efficacy	-6.3295	4.4495	0.969	29.5128	113.6083	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.2667	108.9911		100.6389		111.6185	114.5273		123.8697	121.8467		50.4844	36.163		35.4913		26.9501	21.2667		QC'd by MedChem Express
Cytotoxic	0.1048	82.7642	82	Complete curve; high efficacy	-6.9795	1.4163	0.9838	12.6322	95.3964	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.5755	88.3117		93.0926		98.2096	96.7434		61.0096	38.8636		20.851	15.783		15.7035		9.9048	10.5755		QC'd by BIOMOL
Cytotoxic	0.1778	91.155	82	Complete curve; high efficacy	-6.75	0.6	0.9671	13.9433	105.0983	-1.1	0 0 0 0 0 0 0	9.949				96.7816			88.0056		52.4837		44.6307			29.7677		23.4253		9.949	QC'd by Waterstone
Cytotoxic	0.0106	101.8256	82	Complete curve; high efficacy	-7.975	2.7202	0.9927	11.1635	112.9891	-1.1	0 0 0 0 0 0 0 0	10.2995	105.5432		116.5795			42.3861		10.2101		10.8286			11.4633		11.6468		10.2995		QC'd by Prestwick
Cytotoxic	0.6684	97.5838	82	Complete curve; high efficacy	-6.175	2.3332	0.9902	18.8259	116.4097	-1.1	0 0 0 0 0 0 0 0	15.8771	121.1891		108.6953			122.087		113.8515		96.8463			25.1626		23.9853		15.8771		QC'd by Enzo
Cytotoxic	0.0422	99.1812	82	Complete curve; high efficacy	-7.375	1.3443	0.9933	10.554	109.7352	-1.1	0 0 0 0 0 0 0 0	10.7613	114.3989		100.7838			90.7065		44.4742		11.2028			13.8457		11.3616		10.7613		QC'd by Tocris
Cytotoxic	0.0075	84.1066	82	Complete curve; high efficacy	-8.125	4.9549	0.9983	9.4344	93.541	-1.1	0 0 0 0 0 0 0 0	6.5354	91.7985		94.1104			12.6655		11.0929		8.6327			9.9971		10.0754		6.5354		QC'd by Bosche
Cytotoxic	0.4217	85.9203	82	Complete curve; high efficacy	-6.375	0.8	0.9622	21.4982	107.4185	-1.1	0 0 0 0 0 0 0 0	16.639	100.4185		107.3168			112.8293		84.5993		67.8817			38.3542		37.8797		16.639		QC'd by Vitas
Cytotoxic	0.1458	95.7444	82	Complete curve; high efficacy	-6.8362	1.5579	0.9766	14.7016	110.446	-1.1	0 0 0 0 0 0 0	4.7392			104.3625			115.3478		84.3787		31.7905			25.5998		18.0336		4.7392		QC'd by Microsource
Cytotoxic	0.0036	107.2473	82	Complete curve; high efficacy	-8.444	4.9549	0.9989	8.6172	115.8646	-1.1	0 0 0 0 0 0 0	7.4398			110.6482		9.2236		10.0332			9.492		8.9141		6.3221			7.4398		QC'd by Selleck
Cytotoxic	0.1636	80.2947	82	Complete curve; high efficacy	-6.7862	2.0479	0.9763	17.795	98.0898	-1.1	0 0 0 0 0 0 0	6.7352			100.4625			95.5674		85.028		29.2532			27.683		20.0892		6.7352		QC'd by Selleck
Cytotoxic	0.0231	97.6406	82	Complete curve; high efficacy	-7.6362	4.9549	0.9995	10.3864	108.027	-1.1	0 0 0 0 0 0 0	10.177			107.941			98.6844		9.8351		11.6961			11.6717		8.8001		10.177		QC'd by Selleck
Cytotoxic	1.5877	86.3274	82	Complete curve; high efficacy	-5.7992	1.331	0.9642	23.21	109.5374	-1.1	0 0 0 0 0 0 0	29.2744		118.4556			99.7114		104.7412		100.9923			85.0976		33.9221		29.2744			QC'd by MedChem Express
Cytotoxic	0.0146	89.4885	82	Complete curve; high efficacy	-7.8362	1.2876	0.9952	9.3441	98.8326	-1.1	0 0 0 0 0 0 0	7.0005			90.7029			51.5567		22.536		11.8774			9.8565		8.188		7.0005		QC'd by SynKinase
Cytotoxic	0.0065	96.8431	82	Complete curve; high efficacy	-8.1862	4.095	0.9948	8.9496	105.7927	-1.1	0 0 0 0 0 0 0	3.839			102.1209			12.4453		11.4448		10.8821			9.8966		7.7027		3.839		QC'd by Selleck

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

来源：15316 靶标：N/A

External ID: s-dipg-JHHDIPG1_CTG48h_mipe5_0-1

Protocol: JHH-DIPG-1, SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV were seeded into 1536 well white polystyrene tissue culture treated Corning plates using a MultiDrop Combi dispenser (ThermoFisher Scientific) and small cassette in 5 microL their normal growth media. Growth media was composed of 50% Neurobasal A, 50% DMEM/F12, as well as HEPES, sodium pyruvate, non-essential amino acids, GlutaMAX-I and antibiotic-antimycotic, B27 supplement without Vitamin A, human EGF, human FGF basic, human PDGF-AA and PDGF-BB, and heparin. Each cell line was plated at varying cell densities to allow cells to be in log growth phase at the time of compound addition. 23nL of MIPE 4.0 or MIPE 5.0 compounds as well as controls were added using a pintool dispenser. Controls used were DMSO only (positive control), 9.2uM Bortezomib and empty wells (negative controls). Compound addition occurred 4 hours after cell plating for SU-DIPG-IV, SU-DIPG-VI, SU-DIPG-XIII, SU-DIPG-XIII, SU-DIPG-XVII and SU-DIPG-XXV and 24 hours after cell plating for JHH-DIPG-1. Plates were then incubated for 48 hours at 37 degrees C/95% relative humidity/5% CO2, covered by a stainless steel gasketed lid to prevent evaporation. 3 microL of Cell Titer Glo (Promega) or CellTiter-Fluor (Promega) was added to each well using a solenoid valve dispenser then plates were incubated at room temperature for 15 minutes with a stainless steel lid in place. Luminescence readings were taken using a Viewlux (PerkinElmer) with a 2 second exposure time per plate. Relative luminscense units were used to calculate compound dose response curves which were normalized to DMSO and empty well controls on each plate for 100% cell viability and 0% cell viability, respectively.

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.

3. Detailed PUBCHEM_ACTIVITY_SCORE calculation formula:
a. 80 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.1
b. 60 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -1.2 and abs(max response) < 40
c. 40 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = -2.1 or [curve class = -2.2 and abs(max response)] < 40
d. 20 + abs((LogAC50 + 4.5)*(100-Inf_activity) / 20), if curve class = (-1.2 or -2.2) and abs(max response) >= 40
e. 20, if curve class = -1.3, -1.4, -2.3, -2.4, -3
f. 10, if curve class > 0 but not fit the above categories
g. 0, if curve class = 4

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 Concentration_0 %	Activity at Concentration_1 %	Activity at Concentration_2 %	Activity at Concentration_3 %	Activity at Concentration_4 %	Activity at Concentration_5 %	Activity at Concentration_6 %	Activity at Concentration_7 %	Activity at Concentration_8 %	Activity at Concentration_9 %	Activity at Concentration_10 %	Concentration_0 uM	Concentration_1 uM	Concentration_2 uM	Concentration_3 uM	Concentration_4 uM	Concentration_5 uM	Concentration_6 uM	Concentration_7 uM	Concentration_8 uM	Concentration_9 uM	Concentration_10 uM	Compound_QC
Cytotoxic	23.470023	101.9274350579	41	Partial curve; high efficacy	-4.6294864767	4.0949729863	0.969961685	-1.7053407579	100.2220943	-2.1	0 0 0 0 0 0 0 0 0 0 0	6.244822	98.688575	108.479442	99.963753	89.127899	105.638255	98.74874	101.186836	101.541698	96.660486	86.415942	6.244822	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		92.293192	99.426598	115.870162	118.108351	95.421059	110.290178	98.095024	114.457288	94.529502	114.453938	106.661573	92.293192	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Tocris
Cytotoxic	26.333799	43.1849898799	20	Single point of activity	-4.5794864767	4.0949729863	0.7295797332	53.76829472	96.9532845999	-3	0 0 0 0 0 0 0 0 0 0 0	57.718456	101.31271	89.568442	88.593017	100.573484	92.932285	83.725742	91.541198	99.70897	94.096686	92.338807	57.718456	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		84.825137	102.753632	88.072831	95.444103	101.669453	98.386259	94.739716	96.112498	89.729642	97.163419	88.737708	84.825137	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Glixx
Cytotoxic	0.007422	32.4688315601	74	Complete curve; partial efficacy	-8.1294864767	0.8999999999	0.8123273513	20.5048417399	52.9736733	-1.2	0 0 0 0 0 0 0 0 0 0 0	22.754364	49.807325	43.796303	38.081215	28.607181	25.242374	24.251972	24.136395	6.470808	24.825601	24.444737	22.754364	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by DC Chemicals
Cytotoxic	37.19748	40.2203496999	20	Single point of activity	-4.4294864767	4.9549173134	0.6995976119	52.0355466	92.2558962999	-3	0 0 0 0 0 0 0 0 0 0 0	61.142712	86.208936	88.147625	90.898023	84.332843	102.081918	94.358663	83.797831	95.700599	99.711228	95.098965	61.142712	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Cytotoxic	0.052543	79.56402277	70	Complete curve; partial efficacy	-7.2794864767	3.9294729863	0.926944804	25.86514974	105.42917251	-1.2	0 0 0 0 0 0 0 0 0 0 0	5.573654	112.371	94.842613	102.158108	111.577825	48.208059	35.498411	30.642614	34.765068	38.610966	12.828797	5.573654	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Cayman
Cytotoxic	4.173626	72.32162204	63	Complete curve; partial efficacy	-5.3794864767	0.6	0.96148683	21.16636276	93.4879848	-1.2	0 0 0 0 0 0 0 0 0 0 0	37.504821	96.375003	90.197492	94.181533	86.400013	89.167143	82.651524	81.29164	61.457691	61.74078	37.769251	37.504821	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Prestwick
Cytotoxic	0.02347	35.3293072401	20	Complete curve; partial efficacy; poor fit	-7.6294864767	0.4	0.707360369	76.2986221599	111.6279294	-1.4	0 0 0 0 0 0 0 0 1 0 0	87.944813	107.794052	96.764414	101.458296	89.899567	94.861533	87.505859	83.56872	83.254819	39.396426	66.132826	87.944813	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		103.031807	110.057696	134.713497	113.113215	114.985563	121.143028	121.499758	115.019309	109.702305	109.606768	98.516749	103.031807	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Selleck
Inactive			0					0	0	4		100.316789	94.438418	102.051197	107.727938	93.571047	103.819834	101.467567	90.661748	93.971124	61.657811	95.315529	100.316789	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		93.259199	93.839118	89.716423	81.17662	98.717207	96.321786	95.159548	91.984438	95.394354	78.451997	93.241241	93.259199	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Cytotoxic	23.470023	61.7050348	20	Partial curve; partial efficacy; poor fit	-4.6294864767	4.0949729863	0.8162726046	22.0157434	83.7207782	-2.4	0 0 0 0 0 0 0 1 0 0 0	27.015742	87.603271	85.243306	85.698823	82.133061	66.296775	85.167329	79.044029	1.630052	100.84067	72.928905	27.015742	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by APExBIO
Inactive			0					0	0	4		105.10516	104.907652	129.28363	118.685869	95.326261	116.883	115.30465	111.108438	100.00014	68.933542	123.732485	105.10516	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by SIGMA
Cytotoxic	2.63338	65.02409354	20	Partial curve; partial efficacy; poor fit	-5.5794864767	0.3	0.8201003825	50.9357387599	115.9598322999	-2.4	0 0 1 0 0 0 0 0 0 0 0	67.369363	118.584758	101.594809	33.144001	102.458798	89.373836	97.981686	99.906038	89.226724	84.135167	67.335501	67.369363	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		96.829284	104.718454	116.958053	109.448475	101.536594	124.332114	110.040354	108.808863	104.915619	118.044153	98.047527	96.829284	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		87.502444	81.777837	94.099637	90.560282	99.25773	92.246537	95.815138	78.102868	89.5792	85.344095	85.922363	87.502444	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by MedChem Express
Inactive			0					0	0	4		94.624574	78.788889	87.880278	84.168864	100.013179	97.187524	97.50528	87.317762	93.103007	97.770125	106.570033	94.624574	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		92.67259	111.784418	106.257482	84.691071	89.628111	82.459249	92.191139	98.439819	76.861749	77.275787	92.319308	92.67259	0.00078	0.0023399999999	0.00702	0.0211	0.0632	0.18999999999	0.569	1.71	5.12	15.399999999	46.1	QC'd by Microsource
Inactive			0					0	0	4		92.094371	96.65557	98.621866	109.289861	112.149351	96.426999	103.572903	111.583411	90.413272	105.964669	108.848997	92.094371	0.00156	0.0046799999999	0.014	0.0421	0.126	0.379	1.1399999999	3.41	10.199999999	30.7	92.2	QC'd by Tocris

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

来源：ChEMBL 靶标：HEK293

External ID: CHEMBL4296191

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Target ChEMBL ID: CHEMBL614818
ChEMBL Target Name: HEK293
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10	CC50	>	10000	nM	Median N= 2; Maxinhib 33.3 Pct
2.37	CC50	=	2370	nM	Median N= 2; Range 3.25 - 2.37 Um
20	CC50	>	20000	nM	Median N= 2; Maxinhib 28.6 Pct
10	CC50	>	10000	nM	Median N= 2; Maxinhib 38.8 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 25.1 Pct
10	CC50	>	10000	nM	Median N= 2; Maxinhib 14.6 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 9.0 Pct
1.13	CC50	=	1130	nM	Median N= 2; Range 1.16 - 1.13 Um
10	CC50	>	10000	nM	Median N= 2; Maxinhib 21.9 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 27.6 Pct
10	CC50	>	10000	nM	Median N= 2; Maxinhib 12.3 Pct
10	CC50	>	10000	nM	Median N= 2; Maxinhib 39.0 Pct
10	CC50	>	10000	nM	Median N= 2; Maxinhib 44.0 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 19.6 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 26.9 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 32.2 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 16.0 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 33.3 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 40.6 Pct
20	CC50	>	20000	nM	Median N= 2; Maxinhib 27.8 Pct

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: CHEMBL2073514

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: 2012
Volume: 20
Issue: 17
First Page: 5181
Last Page: 5187
DOI: 10.1016/j.bmc.2012.07.006

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
0.04	Ki	=	40	nM

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

来源：NCGC 靶标：

External ID: s-sky_synergy-MV-411_N-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on naive SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multi-drop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

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 0.0000680318 uM	Activity at 0.0003237363 uM	Activity at 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.0166	89.5276	84	Complete curve; high efficacy	-7.7795	2.0937	0.9442	25.8586	115.3863	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.6755			108.6505		117.9375		108.1166	52.7453		48.9938	23.9892		28.8508	25.6865		29.0357		27.3193	5.6755		QC'd by MedChem Express
Cytotoxic	0.02	81.2231	83	Complete curve; high efficacy	-7.6992	0.8	0.9723	16.8197	98.0429	-1.1	0 0 0 0 0 0 0	8.455				90.2193			74.5452		44.2913		28.1409			27.059		21.5506		8.455			QC'd by Analyticon
Cytotoxic	0.0326	86.5937	83	Complete curve; high efficacy	-7.4862	0.7	0.953	18.8792	105.4729	-1.1	0 0 0 0 0 0 0	8.4532					96.8084			73.0667		45.4397		34.5525			29.7666		27.4306		8.4532		QC'd by MedChem Express
Cytotoxic	0.016	83.3126	82	Complete curve; high efficacy	-7.7964	4.9549	0.9968	9.6075	92.9201	-1.1	0 0 0 0 0 0 0 0	9.7773				89.2976		96.4187			11.9953		9.7167		8.8677			9.7542		10.3503		9.7773	QC'd by LightBiologicals
Cytotoxic	0.0106	94.2951	82	Complete curve; high efficacy	-7.975	3.132	0.9955	11.6947	105.9898	-1.1	0 0 0 0 0 0 0 0	11.6947			100.9198		109.3944			35.8242		11.7569		10.7934			12.3836		13.3145		11.6947		QC'd by Prestwick
Cytotoxic	0.0027	88.9753	82	Complete curve; high efficacy	-8.575	4.9549	0.9992	8.9074	97.8826	-1.1	0 0 0 0 0 0 0 0	6.9034			97.9914		42.2936			9.9686		9.1038		8.2217			9.3052		9.0933		6.9034		QC'd by Alfa Aesar
Cytotoxic	0.0084	80.5139	82	Complete curve; high efficacy	-8.075	4.9549	0.9973	8.8938	89.4076	-1.1	0 0 0 0 0 0 0 0	6.3577			87.1572		91.3499			12.9571		11.0421		10.3402			8.9116		9.8618		6.3577		QC'd by Bosche
Cytotoxic	0.0051	97.542	82	Complete curve; high efficacy	-8.294	4.5045	0.9992	8.7153	106.2574	-1.1	0 0 0 0 0 0 0	7.9842					105.0472		13.7629		9.4904			9.8464		7.6546		7.149			7.9842		QC'd by Selleck
Cytotoxic	0.0206	94.4998	82	Complete curve; high efficacy	-7.6862	4.095	0.9984	11.2634	105.7632	-1.1	0 0 0 0 0 0 0	10.8677					105.3873			87.5417		14.4142		11.9765			9.1461		9.2097		10.8677		QC'd by Selleck
Cytotoxic	0.4611	93.5292	82	Complete curve; high efficacy	-6.3362	1.4641	0.9637	18.0367	111.5659	-1.1	0 0 0 0 0 0 0	6.0375					113.1729			110.6758		104.0276		72.579			24.3332		35.3731		6.0375		QC'd by ChemieTek
Cytotoxic	0.0259	83.4079	82	Complete curve; high efficacy	-7.5862	1.1705	0.9942	10.3799	93.7878	-1.1	0 0 0 0 0 0 0	5.5192					87.4844			66.3422		28.5401		16.4338			12.1449		11.8707		5.5192		QC'd by MedChem Express
Cytotoxic	0.0206	80.2779	82	Complete curve; high efficacy	-7.6862	3.6772	0.9705	14.5871	94.865	-1.1	0 0 0 0 0 0 0	7.2915					96.262			74.9595		27.5419		14.6063			13.1849		10.6575		7.2915		QC'd by MedChem Express
Cytotoxic	0.0259	99.9965	82	Complete curve; high efficacy	-7.5862	1.1105	0.9627	10.993	110.9895	-1.1	0 0 0 0 0 0 0	3.5224					101.8192			78.6727		30.3442		20.1042			25.1119		4.4796		3.5224		QC'd by APExBIO
Cytotoxic	0.0146	90.7895	82	Complete curve; high efficacy	-7.8362	1.3437	0.996	9.1094	99.8989	-1.1	0 0 0 0 0 0 0	6.2123					91.4196			53.8318		19.2776		13.6662			8.5618		7.4372		6.2123		QC'd by APExBIO
Cytotoxic	0.6513	81.7203	82	Complete curve; high efficacy	-6.1862	1.4787	0.9896	21.402	103.1224	-1.1	0 0 0 0 0 0 0	21.0506					108.9081			95.7413		101.2028		78.0357			34.6634		24.9893		21.0506		QC'd by Glixx
Cytotoxic	0.013	84.0074	82	Complete curve; high efficacy	-7.8862	1.4163	0.9944	10.0699	94.0773	-1.1	0 0 0 0 0 0 0	5.9786					86.0882			47.3557		17.8996		13.5824			10.5199		10.422		5.9786		QC'd by MedChem Express
Cytotoxic	0.082	85.0686	82	Complete curve; high efficacy	-7.0862	0.91	0.9915	14.099	99.1676	-1.1	0 0 0 0 0 0 0	10.2171					94.6065			84.9239		59.8081		27.5521			23.6905		16.7893		10.2171		QC'd by Glixx
Cytotoxic	0.0065	84.6353	82	Complete curve; high efficacy	-8.1862	4.095	0.9982	8.8501	93.4854	-1.1	0 0 0 0 0 0 0	6.5017					90.3725			11.9975		10.2939		10.111			9.5279		8.2521		6.5017		QC'd by APExBIO
Cytotoxic	0.009	82.7243	82	Complete curve; high efficacy	-8.044	1.2876	0.9917	10.512	93.2363	-1.1	0 0 0 0 0 0 0	7.7344					85.5143		46.4791		22.475			13.1909		9.7487		11.7333			7.7344		QC'd by MedChem Express
Cytotoxic	4.0E-4	94.196	82	Complete curve; high efficacy	-9.375	2.4064	0.9988	7.7324	101.9284	-1.1	0 0 0 0 0 0 0	7.3587	100.7694	74.7197		9.8839			9.6058		8.6476		8.4903			7.3587							QC'd by SIGMA

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_3569_1

Protocol: N/A

Comment: Compounds with any of Ki, IC50, Kd, or EC50 activity value <= 10uM are labeled as "Active".
If multiple measurements are available for a given compound, it is labeled as "Active" if any of the measurements meet the criterion. Activity values are checked in the order of Ki, IC50, Kd, and EC50. The first entry that meets the above activity threshold is used to determine "Standard Type", "Standard Relation", and "PubChem Standard Value". Otherwise, the first non-empty entry will be used to set those values.

Standard Type	PubChem Standard Value	Ki	Target Accession(s)	Ligand	Target
Ki	2.08E-4	0.208	P0AF12	BDBM36436	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

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: CHEMBL4296188

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10	MIC	>	10000	nM	Median N= 2; Maxinhib 10.4 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib 10.3 Pct
5	MIC	=	5000	nM	Median N= 2
	Inhibition	=	22.02	%	Average; N=2
10	MIC	>	10000	nM	Median N= 2; Maxinhib 7.2 Pct
	Inhibition	=	0.29	%	Average; N=2
	Inhibition	=	13.44	%	Average; N=2
	Inhibition	=	15.75	%	Average; N=2
	Inhibition	=	30.31	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 19.9 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 13.5 Pct
	Inhibition	=	12.68	%	Average; N=2
	Inhibition	=	8.04	%	Average; N=2
	Inhibition	=	21.28	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 17.6 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 10.9 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib 24.8 Pct
	Inhibition	=	19.94	%	Average; N=2
10	MIC	>	10000	nM	Median N= 2; Maxinhib 15.2 Pct
	Inhibition	=	19.7	%	Average; N=2

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: CHEMBL4296187

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
Inhibition	=	10.84	%	Average; N=1
Inhibition	=	14.55	%	Average; N=1
Inhibition	=	-13.46	%	Average; N=1	Outside typical range
Inhibition	=	21.47	%	Average; N=2
Inhibition	=	32.07	%	Average; N=1
Inhibition	=	2.27	%	Average; N=1
Inhibition	=	-21.74	%	Average; N=1	Outside typical range
Inhibition	=	9.41	%	Average; N=1
Inhibition	=	19.34	%	Average; N=1
Inhibition	=	-25.08	%	Average; N=1	Outside typical range
Inhibition	=	9.21	%	Average; N=4
Inhibition	=	15.98	%	Average; N=4
Inhibition	=	8.03	%	Average; N=1
Inhibition	=	-1.26	%	Average; N=1
Inhibition	=	6.81	%	Average; N=1
Inhibition	=	-8.48	%	Average; N=1
Inhibition	=	25.25	%	Average; N=1
Inhibition	=	44.67	%	Average; N=1
Inhibition	=	1.69	%	Average; N=1
Inhibition	=	2.93	%	Average; N=1

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

来源：ChEMBL 靶标：Cryptococcus neoformans

External ID: CHEMBL4296190

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Target ChEMBL ID: CHEMBL365
ChEMBL Target Name: Cryptococcus neoformans
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
10	MIC	>	10000	nM	Median N= 2; Maxinhib 9.6 Pct
	Inhibition	=	-7.36	%	Average; N=2; Conc=25 Um ;
20	MIC	>	20000	nM	Median N= 2; Maxinhib 17.1 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 6.5 Pct
	Inhibition	=	-5.61	%	Average; N=2
10	MIC	>	10000	nM	Median N= 2; Maxinhib 7.2 Pct
	Inhibition	=	-0.18	%	Average; N=2
	Inhibition	=	-8.54	%	Average; N=2
	Inhibition	=	-5.03	%	Average; N=2
	Inhibition	=	-1.5	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 8.8 Pct
0.1563	MIC	=	156.3	nM	Median N= 2
	Inhibition	=	-9.6	%	Average; N=2; Conc=25 Um ;
	Inhibition	=	-0.09	%	Average; N=2
	Inhibition	=	-3.07	%	Average; N=2
	Inhibition	=	-2.97	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 9.3 Pct
	Inhibition	=	-12.66	%	Average; N=2; Conc=25 Um ;	Outside typical range
10	MIC	>	10000	nM	Median N= 2; Maxinhib 4.5 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib 9.3 Pct

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: CHEMBL2073515

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: 2012
Volume: 20
Issue: 17
First Page: 5181
Last Page: 5187
DOI: 10.1016/j.bmc.2012.07.006

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.036	Ki	=	36	nM

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

来源：NCGC 靶标：

External ID: NTMT1-p-MTaseGlo

Protocol: Materials: NTMT1 enzyme, substrate SPKRIA, control peptide RCC1-6 is provided by the Huang laboratory.

MTaseGlo Assay:
PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION
1; Enzyme; 3 uL; Dispense enzyme mixture (final concentrations of 125 nM NTMT1 and 100 uM SAM) into Greiner 1536-well white / solid bottom assay plate (Greiner Bio One, Monroe, NC).
2; Compounds; 23 nL; Compounds and controls were transferred via a Kalypsys Pin Tool (Wako USA) equipped with a 1536-slotted pin array (Wako Automation, Richmond, VA)
3; Incubation; 15 min; Incubate at room temperature
4; Substrate; 1 uL; Dispense 1 uL of substrate at final concentration of 1 uM. Buffer solution was dispensed in control wells. The assay plate was covered with metal lids.
5; Incubation; 30 min; Incubate at room temperature, protected from lights.
6; Reagent; 1 uL; Dispensed 5x MTase-Glo detection reagent (R) into the assay plate. The plate was covered with metal lids.
7; Incubation; 30 min; Incubate the assay plates at room temperature in the dark to allow for SAH to be converted to ADP.
8; Reagent; 5 uL; Dispense 5 uL of 1x MTase-Glo Detection Solution (R) to allow for ADP to be converted to ATP which was then detected with a luciferase reaction.
9; Centrifuge; 15 sec; Centrifuge the assay plate for 15 seconds at 1000 RPM.
10; Incubation; 30 min; Assay plates were incubation at room temperature in the dark.
11; Detection; Luminescence; Plates were read on ViewLux detector (PerkinElmer). Data were normalized to no-enzyme (0% activity) and no-inhibitor (DMSO; 100%) controls, and the resulting percent inhibition data were fitted to a 4-parameter Hill equation using GraphPad Prism.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.146 uM	Activity at 1.073 uM	Activity at 12.64 uM	Activity at 57.50 uM	Activity at 114.0 uM	Compound QC
Inactive				0	0	4		-8.3336	-1.4117	-0.6141	-1.8079	0.0446	-8.3336	QC'd by Sytravon
Inactive	-5.75	4.9549	0.364	-29.4824	3.3805	4	0 0 0 0 1	-1.3954	3.2535	0.7839	-59.1373	6.0E-4	-1.3954	QC'd by Sytravon
Inactive	-6.75	3.132	0.7843	0.8702	12.5	4	0 0 0 0 0	4.4963	10.2975	-0.4426	-1.3582	0.1626	4.4963	QC'd by Sytravon
Inactive				0	0	4		2.0548	-1.7066	-2.8833	-2.005	0.3693	2.0548	QC'd by Sytravon
Inactive				0	0	4		-5.6422	0.4339	-3.0268	-4.4255	-2.8516	-5.6422	QC'd by Sytravon
Inactive				0	0	4		0.2315	-0.9193	-0.9625	13.7196	-1.9704	0.2315	QC'd by Sytravon
Inactive	-5.05	4.9549	0.5023	-0.0525	7.5	4	0 0 0 0 1	5.313	2.7111	12.7202	1.5451	-0.0438	5.313	QC'd by Sytravon
Inactive				0	0	4		4.3883	-3.3207	-0.3808	-0.1461	-2.971	4.3883	QC'd by Sytravon
Inactive				0	0	4		5.7635	-0.6995	-1.7294	6.1024	1.8317	5.7635	QC'd by Sytravon
Inactive	-4.3	1.0693	0.8616	-4.2573	9.5	4	0 0 0 0 0	-1.8811	11.1484	8.5502	5.9885	4.608	-1.8811	QC'd by Sytravon
Inactive				0	0	4		-1.7273	-3.4115	-0.1881	-2.6331	-1.6916	-1.7273	QC'd by Sytravon
Inactive				0	0	4		4.3895	-3.0627	-1.1001	4.7802	0.8642	4.3895	QC'd by Sytravon
Inactive	-5	4.9549	0.6649	10.5	0.7021	4	0 0 0 0 0	13.7837	4.4863	-3.5816	7.2204	7.3678	13.7837	QC'd by Sytravon
Inactive				0	0	4		6.0179	3.343	6.8931	2.2936	4.5224	6.0179	QC'd by Sytravon
Inactive				0	0	4		11.3207	3.0878	5.164	2.5572	5.3615	11.3207	QC'd by Sytravon
Inactive				0	0	4		8.7383	3.2664	2.7307	3.2405	1.8463	8.7383	QC'd by Sytravon
Inactive	-4.05	2.7202	0.9497	-18.9142	-2.2922	4	0 0 0 0 0	-14.0952	-1.0768	-4.0059	-2.4795	-5.6228	-14.0952	QC'd by Sytravon
Inactive				0	0	4		-7.7765	-2.2569	-3.9959	-1.3451	0.1566	-7.7765	QC'd by Sytravon
Inactive	-4	4.9549	0.7054	-25.0658	-0.5	4	0 0 0 0 0	-17.5549	-2.6051	-3.8192	-2.6993	6.0774	-17.5549	QC'd by Sytravon
Inactive	-5.8	4.9549	0.4109	-5.3905	4	4	0 0 0 0 0	-2.4904	3.804	2.4492	-14.0754	0.8551	-2.4904	QC'd by Sytravon

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: CHEMBL4296189

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10	MIC	>	10000	nM	Median N= 2; Maxinhib 3.0 Pct
	Inhibition	=	8.04	%	Average; N=2; Conc=25 Um ;
20	MIC	>	20000	nM	Median N= 2; Maxinhib 7.4 Pct
10	MIC	>	10000	nM	Median N= 2; Maxinhib 4.8 Pct
	Inhibition	=	3.92	%	Average; N=2
10	MIC	>	10000	nM	Median N= 2; Maxinhib 10.4 Pct
	Inhibition	=	-0.23	%	Average; N=2
	Inhibition	=	0.3	%	Average; N=2
	Inhibition	=	-0.48	%	Average; N=2
	Inhibition	=	2.62	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 8.0 Pct
0.0781	MIC	<=	78.1	nM	Median N= 2
	Inhibition	=	-3.39	%	Average; N=2; Conc=25 Um ;
	Inhibition	=	5.22	%	Average; N=2
	Inhibition	=	3.37	%	Average; N=2
	Inhibition	=	4.56	%	Average; N=2
20	MIC	>	20000	nM	Median N= 2; Maxinhib 3.4 Pct
	Inhibition	=	-0.73	%	Average; N=2; Conc=25 Um ;
10	MIC	>	10000	nM	Median N= 2; Maxinhib 7.9 Pct
20	MIC	>	20000	nM	Median N= 2; Maxinhib 1.4 Pct

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

来源：ChEMBL 靶标：5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

External ID: CHEMBL1244603

Protocol: N/A

Comment: Journal: Nat. Chem. Biol.
Year: 2009
Volume: 5
Issue: 4
First Page: 251
Last Page: 257
DOI: 10.1038/nchembio.153

Target ChEMBL ID: CHEMBL1250374
ChEMBL Target Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Units	Activity Comment
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：S-methyl-5'-thioadenosine phosphorylase

External ID: CHEMBL2073357

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: 2012
Volume: 20
Issue: 17
First Page: 5181
Last Page: 5187
DOI: 10.1016/j.bmc.2012.07.006

Target ChEMBL ID: CHEMBL4941
ChEMBL Target Name: S-methyl-5-thioadenosine phosphorylase
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 Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.602	Ki	=	602	nM

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: CHEMBL4341237

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 7
First Page: 3286
Last Page: 3296
DOI: 10.1021/acs.jmedchem.8b01642

Standard Type	Standard Relation	Standard Value	Standard Units
Kieq	=	86	pM

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: CHEMBL4296802

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

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

Data Source: CO-ADD Antimicrobial Screening

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
Inhibition	=	-33.42	%	Average; N=1	Outside typical range
Inhibition	=	1.44	%	Average; N=1
Inhibition	=	-11.05	%	Average; N=1	Outside typical range
Inhibition	=	19.22	%	Average; N=1
Inhibition	=	-31.54	%	Average; N=1	Outside typical range
Inhibition	=	-12.91	%	Average; N=1	Outside typical range
Inhibition	=	12.18	%	Average; N=1
Inhibition	=	-14.83	%	Average; N=1	Outside typical range
Inhibition	=	17.54	%	Average; N=1
Inhibition	=	-38.58	%	Average; N=1	Outside typical range
Inhibition	=	-10.22	%	Average; N=1	Outside typical range
Inhibition	=	14	%	Average; N=1
Inhibition	=	1.67	%	Average; N=1
Inhibition	=	14.76	%	Average; N=1
Inhibition	=	-28.2	%	Average; N=1	Outside typical range
Inhibition	=	13.08	%	Average; N=1
Inhibition	=	3.75	%	Average; N=1
Inhibition	=	10.88	%	Average; N=1
Inhibition	=	-0.78	%	Average; N=1
Inhibition	=	-7.12	%	Average; N=1

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

来源：ChEMBL 靶标：Erythrocyte

External ID: CHEMBL4296784

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Target ChEMBL ID: CHEMBL4296518
ChEMBL Target Name: Erythrocyte
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: CO-ADD Antimicrobial Screening

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
20	HC10	>	20	uM	Median N= 2; Maxinhib 9.1 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 1.0 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 7.0 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 5.3 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 2.5 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 3.3 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 3.5 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 3.4 Pct
10	HC10	>	10	uM	Median N= 2; Maxinhib 1.6 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 6.2 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 20.2 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 1.8 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 5.9 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 3.4 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 8.2 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 3.2 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 9.3 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 7.8 Pct
20	HC10	>	20	uM	Median N= 2; Maxinhib 1.6 Pct
10	HC10	>	10	uM	Median N= 2; Maxinhib 10.1 Pct

1399840-35-7 靶点实验数据