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

来源：ChEMBL 靶标：Adenosine receptor A2b

External ID: CHEMBL955117

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: 2009
Volume: 17
Issue: 7
First Page: 2812
Last Page: 2822
DOI: 10.1016/j.bmc.2009.02.030

Target ChEMBL ID: CHEMBL255
ChEMBL Target Name: Adenosine A2b receptor
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
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
1	Ki	=	1000	nM
0.72	Ki	=	720	nM
0.84	Ki	=	840	nM
1.7	Ki	=	1700	nM
30	Ki	>	30000	nM
0.2	Ki	=	200	nM
30	Ki	>	30000	nM
1.1	Ki	=	1100	nM
19	Ki	=	19000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
30	Ki	>	30000	nM
4.1	Ki	=	4100	nM

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

来源：ChEMBL 靶标：Adenosine receptor A3

External ID: CHEMBL955118

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: 2009
Volume: 17
Issue: 7
First Page: 2812
Last Page: 2822
DOI: 10.1016/j.bmc.2009.02.030

Target ChEMBL ID: CHEMBL256
ChEMBL Target Name: Adenosine A3 receptor
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
100	Ki	>	100000	nM
13	Ki	=	13000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
100	Ki	>=	100000	nM
4	Ki	=	4000	nM
100	Ki	>	100000	nM
28	Ki	=	28000	nM
100	Ki	>=	100000	nM
100	Ki	>	100000	nM
100	Ki	>=	100000	nM
100	Ki	>	100000	nM
15	Ki	=	15000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
100	Ki	>	100000	nM
6.2	Ki	=	6200	nM

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

来源：ChEMBL 靶标：Adenosine receptor A1

External ID: CHEMBL955115

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: 2009
Volume: 17
Issue: 7
First Page: 2812
Last Page: 2822
DOI: 10.1016/j.bmc.2009.02.030

Target ChEMBL ID: CHEMBL226
ChEMBL Target Name: Adenosine A1 receptor
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
100	Ki	>	100000	nM
10	Ki	=	10000	nM
100	Ki	>	100000	nM
12	Ki	=	12000	nM
7.4	Ki	=	7400	nM
29	Ki	=	29000	nM
6.7	Ki	=	6700	nM
0.004	Ki	=	4	nM
0.57	Ki	=	570	nM
0.28	Ki	=	280	nM
9.4	Ki	=	9400	nM
100	Ki	>	100000	nM
1.1	Ki	=	1100	nM
20	Ki	=	20000	nM
0.83	Ki	=	830	nM
34	Ki	=	34000	nM
100	Ki	>	100000	nM
4.9	Ki	=	4900	nM
100	Ki	>	100000	nM
2.2	Ki	=	2200	nM

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

来源：ChEMBL 靶标：Adenosine receptors; A1 & A2

External ID: CHEMBL851397

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1991
Volume: 34
Issue: 9
First Page: 2877
Last Page: 2882
DOI: 10.1021/jm00113a029

Target ChEMBL ID: CHEMBL2094131
ChEMBL Target Name: Adenosine receptors; A1 & A2
ChEMBL Target Type: SELECTIVITY GROUP - Target is a pair of proteins for which the selectivity has been assessed
Relationship Type: H - Homologous protein target assigned
Confidence: Multiple homologous protein targets may be assigned

Standard Type	Standard Relation	Standard Value
Selectivity ratio	=	39
Selectivity ratio	=	26
Selectivity ratio	=	0.82
Selectivity ratio	=	2
Selectivity ratio	=	0.22
Selectivity ratio	=	0.19
Selectivity ratio	=	0.48
Selectivity ratio	=	14
Selectivity ratio	=	4.4
Selectivity ratio	=	9.9
Selectivity ratio	<	0.5

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

来源：ChEMBL 靶标：Adenosine receptor A2a

External ID: CHEMBL955116

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: 2009
Volume: 17
Issue: 7
First Page: 2812
Last Page: 2822
DOI: 10.1016/j.bmc.2009.02.030

Target ChEMBL ID: CHEMBL251
ChEMBL Target Name: Adenosine A2a receptor
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
100	Ki	>	100000	nM
1.8	Ki	=	1800	nM
100	Ki	>	100000	nM
6.9	Ki	=	6900	nM
2.2	Ki	=	2200	nM
11	Ki	=	11000	nM
6.1	Ki	=	6100	nM
0.13	Ki	=	130	nM
0.12	Ki	=	120	nM
0.052	Ki	=	52	nM
9.6	Ki	=	9600	nM
18	Ki	=	18000	nM
0.3	Ki	=	300	nM
12	Ki	=	12000	nM
0.074	Ki	=	74	nM
16	Ki	=	16000	nM
8.5	Ki	=	8500	nM
1.6	Ki	=	1600	nM
2.3	Ki	=	2300	nM
0.66	Ki	=	660	nM

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：HCMV UL50

External ID: HMS1262

Protocol: NEC is stored at -80 degrees at a concentration of 15mg/ml in single use aliquots.

On the day of the screen, 20ul of purified NEC is aliquoted using a Multidrop Combi reagent dispenser into 384 well plates (Corning 3824). 100nl of compound dissolved in DMSO was transferred to each well of the assay plated via pin transfer. The plates (NEC + compound) are incubated at room temperature for 3 hours. Acceptor and donor reagents (CisBio 620/665 pair) are combined then added to each well at 5 microL volumes at a concentration of 8 nM and 80nM respectively. The plates are spun at 1k rpm for 1 min and incubated overnight at 4 degrees, then for one hour the subsequent day at room temperature.

Flourescent measurements are read on the Envision 1 plate reader at ICCB-L. The raw data consists of two fluorescence readings - at 665 nm and 620 nm for the acceptor and donor respectively.

Comment: Data analysis:
The raw data consists of two fluorescence readings - at 665 and 620 nm for the acceptor and donor respectively. The data is processed as a ratio of the emission from the acceptor over the donor (homogeneous time resolved fluorescence ratio). Normalized percent inhibition (NPI) for all experimental wells is calculated based on plate averages for negative and positive control HTRF ratio. Positives are scored as any ratio with a 50% or greater inhibition as compared with the positive control (i.e. NEC + Untagged UL50). To be considered a hit, both replicates need to score as positive. Activity scores are derived from NPI, with 100 = 100% inhibition (> 100% set to 100) and 0 = no inhibition (< 0% set to 0). Note that some compounds with NPI <50% (activity scores < 50) are classified as potential hits based on additional criteria (typically by selecting wells with low ratios compared to other experimental wells on the plate).

HTRF-Ratio_Avg.NPI	HTRF-Ch1_A	HTRF-Ch2_A	HTRF-Ratio_A	HTRF-Ch1_B	HTRF-Ch2_B	HTRF-Ratio_B	HTRF-Ratio_Avg
2.3	17638	7444	23694	17895	7063	25336	24515
4.8	17347	7312	23724	17257	7071	24405	24064.5
4.2	17868	7517	23770	18158	7395	24554	24162
17.3	11844	7012	16891	13204	6392	20657	18774
6.6	12258	6577	18638	14321	6502	22026	20332
18.1	11561	6789	17029	13512	6666	20270	18649.5
-3.9	11113	5694	19517	11959	4942	24199	21858
10.3	12215	6757	18078	13988	6506	21500	19789
-20.7	10425	4592	22703	11876	4585	25902	24302.5
14.4	12356	6766	18262	13858	6888	20119	19190.5
5.8	12868	6545	19661	14017	6600	21238	20449.5
15.8	12205	6703	18208	13470	6818	19757	18982.5
3.2	11742	5785	20297	12927	6054	21353	20825
10.3	12241	6415	19082	13490	6587	20480	19781
-2.3	10948	5353	20452	12530	5499	22786	21619
9.1	12644	6696	18883	13920	6620	21027	19955
8.7	13443	7082	18982	14453	6863	21059	20020.5
-27	10044	4376	22952	11409	4149	27498	25225
10	11550	6340	18218	13279	6196	21432	19825
3.7	10765	5590	19258	12467	5606	22239	20748.5

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：

External ID: HMS979

Protocol: Cation-adjusted Mueller Hinton II broth supplemented with 0.005% Tween-80 was inoculated with a single colony of S. aureus RN4220. Following overnight incubation, the culture was diluted 1:100 into fresh medium, and incubation was continued until the bacterial suspension reached an optical density at 600 nm (OD600) of 0.6, corresponding to a bacterial density of 5 x 10E8 colony forming units (CFU)/mL. An aliquot of this culture was diluted 1:400 with fresh medium and stored on ice until use. Assay plates were prepared for compound transfer in quadruplicate to enable screening of compounds at two temperatures in duplicate. The plate layout was as follows: wells in columns 1-22 were loaded with culture medium at 25 microL/well; wells in column 23 contained the screening negative control (medium only); wells in column 24 contained the screening positive control (medium containing 25 microg/mL chloramphenicol). 300 nL of experimental compounds were transferred by stainless steel pin array from library plate to assay plates.

25 microL of the bacterial suspension was added to each assay well. Assay plates were incubated at 42 degrees C in humidified chambers (humidity > 85%). After 20 h, the OD600 was measured using a plate reader in absorbance mode.

Comment: Data analysis description:

Absorbance values at 42 degrees C and 30 degrees C for each replicate were normalized to positive and negative control plate average absorbance, and replicate normalized values were averaged to calculate an average relative absorbance at both temperatures. A substance was considered a temperature-dependent positive at 42 degrees C if average relative absorbance <= 50 and the difference between relative absorbance at 30 degrees C and 42 degrees C >= 20 (relative absorbance 30 degrees C - relative absorbance 42 degrees C >= 20). A substance was considered a temperature-independent positive if relative absorbance at both 30 degrees C and 42 degrees C < 10.

Activity scores were calculated using average relative absorbance at both temperatures. Average relative absorbance <= 0 was scored as 100 for activity; average relative absorbance >= 100 was scored as 0 for activityy. Average relative absorbance between 0 and 100 was subtracted from 100 to generate activity scores for intermediate values (i.e. average relative absorbance = 40 corresponds to an activity score of 60).

Note that since this is treated as a panel assay, the query for active compounds includes many that were considered active at both temperatures. The final Pubchem activity score is the activity score at 42 degrees C, and compounds scored as active (PUBCHEM_ACTIVITY_OUTCOME = 2) include both temperature-dependent and temperature-independent active substances.

Absorbance_42C_A	Absorbance_42C_B	Rel_Abs_42C_A	Rel_Abs_42C_B	Avg_Rel_Abs_42C	Absorbance_30C_A	Absorbance_30C_B	Rel_Abs_30C_A	Rel_Abs_30C_B	Avg_Rel_Abs_30C	(Abs_30C)-(Abs_42C)	Activity Score_30C	Activity Outcome_TempDep	Activity Outcome_TempInd
0.358	0.408	98.28	110.75	104.52	0.644	0.645	107.98	104.06	106.02	1.5	0	I	I
0.35	0.386	95.78	104.11	99.95	0.647	0.643	108.52	103.71	106.12	6.17	0	I	I
0.37	0.401	102.03	108.64	105.33	0.616	0.645	102.96	104.06	103.51	-1.83	0	I	I
0.366	0.403	100.78	109.24	105.01	0.614	0.578	102.6	92.49	97.55	-7.47	2	I	I
0.367	0.387	101.09	104.41	102.75	0.579	0.623	96.32	100.26	98.29	-4.46	2	I	I
0.35	0.383	95.78	103.21	99.5	0.69	0.616	116.24	99.05	107.64	8.15	0	I	I
0.361	0.368	99.22	98.68	98.95	0.602	0.583	100.45	93.35	96.9	-2.05	3	I	I
0.339	0.395	92.35	106.83	99.59	0.578	0.648	96.14	104.58	100.36	0.77	0	I	I
0.363	0.352	99.84	93.85	96.85	0.584	0.601	97.22	96.46	96.84	-0.01	3	I	I
0.36	0.358	98.91	95.66	97.28	0.667	0.616	112.11	99.05	105.58	8.3	0	I	I
0.234	0.376	59.56	101.09	80.33	0.59	0.65	98.3	104.92	101.61	21.28	0	I	I
0.364	0.214	100.16	52.2	76.18	0.609	0.564	101.7	90.07	95.89	19.71	4	I	I
0.377	0.396	104.22	107.13	105.67	0.679	0.618	114.26	99.4	106.83	1.16	0	I	I
0.347	0.357	94.85	95.36	95.1	0.62	0.648	103.68	104.58	104.13	9.02	0	I	I
0.359	0.381	98.59	102.6	100.6	0.589	0.61	98.12	98.01	98.07	-2.53	2	I	I
0.357	0.392	97.97	105.92	101.95	0.489	0.497	80.17	78.5	79.34	-22.61	21	I	I
0.369	0.361	101.72	96.57	99.14	0.591	0.666	98.47	107.68	103.08	3.94	0	I	I
0.496	0.531	141.37	147.88	144.63	0.615	0.661	102.78	106.82	104.8	-39.83	0	I	I
0.39	0.466	108.27	128.26	118.27	0.413	0.585	66.54	93.7	80.12	-38.15	20	I	I
0.367	0.425	101.09	115.88	108.49	0.534	0.543	88.25	86.45	87.35	-21.14	13	I	I

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: CHEMBL826037

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1991
Volume: 34
Issue: 9
First Page: 2877
Last Page: 2882
DOI: 10.1021/jm00113a029

Standard Type	Standard Relation	Standard Value
k'	=	1.66
k'	=	1.29
k'	=	0.21
k'	=	0.56
k'	=	0.11
k'	=	0.39
k'	=	0.22
k'	=	0.04

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_11549_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	IC50	Target Accession(s)	Ligand	Target
IC50	5.82	5820	P0DTD1	BDBM35929	Replicase polyprotein 1ab
IC50	2.98	2980	P0DTD1	BDBM50001862	Replicase polyprotein 1ab
IC50	3.35	3350	P0DTD1	BDBM50004317	Replicase polyprotein 1ab
IC50	3.34	3340	P0DTD1	BDBM50007695	Replicase polyprotein 1ab
IC50	2.87	2870	P0DTD1	BDBM50017449	Replicase polyprotein 1ab
IC50	5.21	5210	P0DTD1	BDBM50021772	Replicase polyprotein 1ab
IC50	5.41	5410	P0DTD1	BDBM50029105	Replicase polyprotein 1ab
IC50	1.66	1660	P0DTD1	BDBM50036718	Replicase polyprotein 1ab
IC50	2.37	2370	P0DTD1	BDBM50056180	Replicase polyprotein 1ab
IC50	2.26	2260	P0DTD1	BDBM50065372	Replicase polyprotein 1ab
IC50	1.63	1630	P0DTD1	BDBM50073691	Replicase polyprotein 1ab
IC50	1.84	1840	P0DTD1	BDBM50091804	Replicase polyprotein 1ab
IC50	2.09	2090	P0DTD1	BDBM50097721	Replicase polyprotein 1ab
IC50	5.92	5920	P0DTD1	BDBM50125759	Replicase polyprotein 1ab
IC50	2.02	2020	P0DTD1	BDBM50130262	Replicase polyprotein 1ab
IC50	3.16	3160	P0DTD1	BDBM50240698	Replicase polyprotein 1ab
IC50	1.84	1840	P0DTD1	BDBM50242760	Replicase polyprotein 1ab
IC50	2.32	2320	P0DTD1	BDBM50254986	Replicase polyprotein 1ab
IC50	5.57	5570	P0DTD1	BDBM50262797	Replicase polyprotein 1ab
IC50	2.19	2190	P0DTD1	BDBM50303917	Replicase polyprotein 1ab

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：Chain A, Poliovirus Polymerase With Gtp

External ID: HMS750

Protocol: The stalled elongation complex used as a substrate in the screening assay was generated by pre-incubating 600 nM 3Dpol with 12 nM 5' fluorescein labeled 8-6 PETE RNA and 240 nM ATP for 30 minutes at room temperature in 50 mM HEPES, pH 7.0, 40 mM NaCl, 1.5 mM magnesium acetate, 60 microM ZnCl2, 4 mM DTT, and 0.1% Igepal detergent. This solution was dispensed into 384-well microplates (Corning 3710) at a volume of 25 microL/well. Experimental compounds were added by robotic pin transfer at 100 nL/well.

After an incubation time of ~60 min, the total fluorescence and fluorescence polarization signals from the labeled RNA were measured with Perkin Elmer EnVision microplate readers. This first reading provided data indicating whether compounds interfered with RNA binding to the stalled elongation complex. Polymerase elongation activity was then tested by adding 5 microL of a solution containing GTP, CTP, and UTP at 1.2 microM each, resulting in a final concentration of 200 nM for each of the four NTPs and 16.7 microg/ml for the compounds. This allowed for elongation to the end of the RNA template, and assay data were obtained with a second reading done after an incubation period of ~60 min, which is four times longer than the ~15 min needed for elongation under non-inhibited conditions.

Comment: Potential inhibitors were identified using a correlation plot combining standard Z-scores with an elongation efficiency measurement. A Z-score for each compound was calculated by the normal method of Z=(FPcompound-FPplate_mean)/StdDevplate_mean. An elongation efficiency value (FP %Elongation) was then calculated as E=(FPcompound-FPpositive)/(FPnegative-FPpositive), which reflects how the FP signal obtained in the presence of a compound compared to those of the unelongated positive controls (FPpositive) and fully elongated negative controls (FPnegative). Compounds that gave a FP signal greater than the starting material but less than the fully elongated controls thus had E values between 0% and 100%, while compounds that caused the RNA to dissociate from 3Dpol had negative E values due to the FP value associated with free RNA being lower than the unelongated FPpositive value. Finally, the elongation reaction also results in an increase in the total fluorescence intensity due to deprotonation of the fluorescein as it approaches the positively charged polymerase surface, providing an additional assessment of elongation. Compounds that resulted in total fluorescence %Elongation higher than that of the fully elongated control samples were rejected from the analysis. Positives were defined as having experimental FP Z-scores < -0.5 and FP %Elongation < 90%. Activity scores were calculated based on FP %Elongation. FP %Elongation <= 0 was scored as 100 for activity; FP %Elongation >= 100 was scored as 0 for activity. FP %Elongation values between 0 and 100 were subtracted from 100 to generate activity scores.

Fluorescence Polarization	Total Intensity	Z-score_FP	Z-score_Total Intensity	% Elongation_FP	% Elongation_Total Intensity
256.7	36080052	-0.1	0.3	102	113
255.7	36170657	-0.3	0.3	101	113
256.9	35420114	-0.1	-0.3	102	107
255.2	35741699	-0.4	0	100	110
257.5	35227125	0	-0.5	103	105
256.6	35252352	-0.2	-0.5	102	105
259	35849065	0.3	0.1	105	111
261	35903311	0.7	0.1	107	111
259.7	35971169	0.5	0.2	106	112
260.5	36236704	0.6	0.4	107	114
257.4	36144089	0	0.3	103	113
260.7	36158205	0.6	0.3	107	113
260.4	36254981	0.6	0.4	107	114
261.8	36799901	0.9	0.9	108	119
257.7	36498125	0.1	0.6	103	116
255.9	35232080	-0.3	-0.5	101	105
256.8	35726936	-0.1	0	102	110
257.9	36378227	0.1	0.5	104	115
258.7	36309511	0.3	0.5	105	115
256.8	36098037	-0.1	0.3	102	113

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

来源：ChEMBL 靶标：Toll-like receptor 7

External ID: CHEMBL4814524

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: Eur J Med Chem
Year: 2021
Volume: 210
First Page: 112978
Last Page: 112978
DOI: 10.1016/j.ejmech.2020.112978

Target ChEMBL ID: CHEMBL5936
ChEMBL Target Name: Toll-like receptor 7
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	Data Validity Comment
23	IC50	=	23000	nM
110	IC50	=	110000	nM	Outside typical range
1.55	IC50	=	1550	nM
7.55	IC50	=	7550	nM
272	IC50	=	272000	nM	Outside typical range

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

来源：ChEMBL 靶标：Vesicular stomatitis virus

External ID: CHEMBL3257220

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 5
First Page: 510
Last Page: 513
DOI: 10.1021/jm00191a010

Target ChEMBL ID: CHEMBL613739
ChEMBL Target Name: Vesicular stomatitis virus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MID	>	400	ug ml-1
MID	=	10	ug ml-1
MID	>	400	ug ml-1
MID	=	20	ug ml-1
MID	>	400	ug ml-1
MID	=	300	ug ml-1
MID	=	200	ug ml-1
MID	>	400	ug ml-1
MID	=	7	ug ml-1
MID	=	20	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	=	200	ug ml-1
MID	=	400	ug ml-1
MID	=	100	ug ml-1
MID	>	400	ug ml-1
MID	=	100	ug ml-1
MID	=	200	ug ml-1

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

来源：ChEMBL 靶标：Vaccinia virus

External ID: CHEMBL3257221

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 5
First Page: 510
Last Page: 513
DOI: 10.1021/jm00191a010

Target ChEMBL ID: CHEMBL613493
ChEMBL Target Name: Vaccinia virus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MID	=	0.1	ug ml-1
MID	=	0.02	ug ml-1
MID	>	400	ug ml-1
MID	=	0.3	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	=	300	ug ml-1
MID	>	400	ug ml-1
MID	=	10	ug ml-1
MID	=	40	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	=	150	ug ml-1
MID	>	400	ug ml-1
MID	>	400	ug ml-1
MID	=	200	ug ml-1
MID	=	400	ug ml-1

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

来源：DTP/NCI 靶标：N/A

External ID: MCF7_OneDose

Protocol: NCI-60 Human Tumor Cell Lines Screen was performed using the standard one-dose NCI protocol, which is described in more detail at https://dtp.cancer.gov/discovery_development/nci-60/default.htm.

Compounds with GIPRCNT values below 10 were considered active. Activity score was based on GIPRCNT using the following formula:
max(-GIPRCNT/2 + 50, 0)
Score is 0 for GIPRCNT values of 100 or above, 50 for GIPRCNT values of 0, and 100 for GIPRCNT values of -100.

Comment: These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI National Service Center (NSC) number, which is contained in the
PUBCHEM_EXT_DATASOURCE_REGID field. In the NCI cell line identification system, MCF7 is panel number 5, cell number 1. PANELCODE or PANELNAME identify the NCI-60 cell panel. PANELNBR does NOT identify the NCI-60 panel.

EXPID is the NCI internal tracking number for the experiment identifier, and PREFIX = 'S' for the NSCs submitted through the NCI Chemical Agents repository.

Substance concentration unit is indicated in the data table, using the following abbreviations: M = molar (M), u = micrograms/milliliter (microg/mL), V = volumetric fraction.

M_GIPRCNT represents the mean growth percent for that experiment, and N_GIPRCNT indicates the number of values for that NSC within an experiment, while STDEV_GIPRCNT is the standard deviation. Most NSCs are tested once per experiment, resulting in EXP_COUNT = 1.

EXPID	PREFIX	CONCENTRATION_UNIT	CONCENTRATION	PANELNBR	CELLNBR	PANELNAME	CELLNAME	PANELCODE	M_GIPRCNT	N_GIPRCNT	EXP_COUNT
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	88.231	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	87.1119	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.4371	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.7113	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	97.2463	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	90.0129	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.7031	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	30.8539	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.2896	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.8526	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	83.1036	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	84.2194	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.3237	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.6034	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.6643	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	91.2503	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	94.8714	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	93.7372	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	112.6132	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	73.375	1	1

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

来源：ChEMBL 靶标：HT-1080

External ID: CHEMBL697631

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1997
Volume: 7
Issue: 7
First Page: 833
Last Page: 836
DOI: 10.1016/S0960-894X(97)00116-9

Target ChEMBL ID: CHEMBL614580
ChEMBL Target Name: HT-1080
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition ratio	~	50	%

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

来源：DTP/NCI 靶标：N/A

External ID: IGROV1_OneDose

Protocol: NCI-60 Human Tumor Cell Lines Screen was performed using the standard one-dose NCI protocol, which is described in more detail at https://dtp.cancer.gov/discovery_development/nci-60/default.htm.

Compounds with GIPRCNT values below 10 were considered active. Activity score was based on GIPRCNT using the following formula:
max(-GIPRCNT/2 + 50, 0)
Score is 0 for GIPRCNT values of 100 or above, 50 for GIPRCNT values of 0, and 100 for GIPRCNT values of -100.

Comment: These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI National Service Center (NSC) number, which is contained in the
PUBCHEM_EXT_DATASOURCE_REGID field. In the NCI cell line identification system, IGROV1 is panel number 6, cell number 10. PANELCODE or PANELNAME identify the NCI-60 cell panel. PANELNBR does NOT identify the NCI-60 panel.

EXPID is the NCI internal tracking number for the experiment identifier, and PREFIX = 'S' for the NSCs submitted through the NCI Chemical Agents repository.

Substance concentration unit is indicated in the data table, using the following abbreviations: M = molar (M), u = micrograms/milliliter (microg/mL), V = volumetric fraction.

M_GIPRCNT represents the mean growth percent for that experiment, and N_GIPRCNT indicates the number of values for that NSC within an experiment, while STDEV_GIPRCNT is the standard deviation. Most NSCs are tested once per experiment, resulting in EXP_COUNT = 1.

EXPID	PREFIX	CONCENTRATION_UNIT	CONCENTRATION	PANELNBR	CELLNBR	PANELNAME	CELLNAME	PANELCODE	M_GIPRCNT	N_GIPRCNT	EXP_COUNT
0809OS51	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	89.6274	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	94.0185	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	77.1805	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	76.1686	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	82.5618	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	88.7561	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	83.5845	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	92.7497	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	70.9555	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	58.7306	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	72.6041	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	90.3839	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	110.2345	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	97.6538	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	93.7697	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	56.4618	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	80.8893	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	79.078	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	-20.3008	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	72.0949	1	1

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

来源：ChEMBL 靶标：HT-1080

External ID: CHEMBL878438

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1997
Volume: 7
Issue: 7
First Page: 833
Last Page: 836
DOI: 10.1016/S0960-894X(97)00116-9

Target ChEMBL ID: CHEMBL614580
ChEMBL Target Name: HT-1080
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition ratio	~	2	%

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

来源：ChEMBL 靶标：Matrix metalloproteinase-9

External ID: CHEMBL713573

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1997
Volume: 7
Issue: 7
First Page: 833
Last Page: 836
DOI: 10.1016/S0960-894X(97)00116-9

Target ChEMBL ID: CHEMBL321
ChEMBL Target Name: Matrix metalloproteinase 9
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 Relation	Standard Value	Standard Units
Inhibition ratio	~	2	%

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

来源：ChEMBL 靶标：Matrix metalloproteinase-9

External ID: CHEMBL713572

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1997
Volume: 7
Issue: 7
First Page: 833
Last Page: 836
DOI: 10.1016/S0960-894X(97)00116-9

Target ChEMBL ID: CHEMBL321
ChEMBL Target Name: Matrix metalloproteinase 9
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 Relation	Standard Value	Standard Units
Inhibition ratio	~	18	%

707-99-3 靶点实验数据