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：5-hydroxytryptamine receptor 2A

External ID: CHEMBL621529

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. Lett.
Year: 2001
Volume: 11
Issue: 4
First Page: 563
Last Page: 566
DOI: 10.1016/s0960-894x(01)00010-5

Target ChEMBL ID: CHEMBL322
ChEMBL Target Name: Serotonin 2a (5-HT2a) 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
20.833	Ki	=	20833	nM
4.125	Ki	=	4125	nM
0.02	Ki	=	20	nM
0.17	Ki	=	170	nM
0.065	Ki	=	65	nM

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL739099

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1984
Volume: 27
Issue: 8
First Page: 1067
Last Page: 1071
DOI: 10.1021/jm00374a022

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
LD50	=	30	mg.kg-1
LD50	=	30	mg.kg-1

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL732868

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1984
Volume: 27
Issue: 8
First Page: 1067
Last Page: 1071
DOI: 10.1021/jm00374a022

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	20.3	mg.kg-1
ED50	=	8.1	mg.kg-1
ED50	=	8.2	mg.kg-1
ED50	=	10	mg.kg-1
ED50	>	50	mg.kg-1
ED50	=	46	mg.kg-1
ED50	=	20.3	mg.kg-1

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL732867

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1984
Volume: 27
Issue: 8
First Page: 1067
Last Page: 1071
DOI: 10.1021/jm00374a022

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	14.9	mg.kg-1
ED50	=	9.9	mg.kg-1
ED50	=	9	mg.kg-1
ED50	>	15	mg.kg-1
ED50	>	50	mg.kg-1
ED50	=	32	mg.kg-1
ED50	=	15.4	mg.kg-1

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: CHEMBL4428530

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: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.17	EC50	=	170	nM
0.343	EC50	=	343	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：autoinducer synthetase family protein [Burkholderia mallei ATCC 23344]

External ID: HMS1126

Protocol: 384-well assay plates (Corning 3820) were filled with Mix 1 at 10 microL per well. Mix 1 contained 133.3 microM potassium phosphate pH 7.5, 133.3 microM manganese sulfate, 5% Cayman enzyme mix, and 2 microM BmaI1. 300 nL of each experimental compound were pin-transferred to assay wells. 3.33 microL of 40 mM acetovanillone in DMSO was added to positive control wells before the reaction was started.

The primary assay was initiated with 3.33 microL Mix 2. Mix 2 contained 100 microM octanoyl-ACP, 800 microM 10-acetyl-3,7-dihydroxyphenoxazine (ADHP), and 140 microM S-adenosylmethionine (SAM). The secondary assay was initiated by addition of 3.33 microL of Mix 4. Mix 4 contained 133.3 microM potassium phosphate pH 7.5, 133.3 microM manganese sulfate, and 4% Cayman enzyme mix. The assay was allowed to proceed for 40 to 60 minutes, at which time it was stopped by the addition of 3.33 microL of 40 mM acetovanillone to all wells except the positive control wells.

Plates were read on a PerkinElmer EnVision (525/25 excitation filter, 590/20 emission filter, 555 mirror. Gain 165, excitation light 5%, 10 flashes).

Library plates were screened using a primary assay and a counterscreen assay, with all assay plates for a given library plate prepared on the same day. For every compound library plate, there were four daughter plates. Primary plates A & B were prepared as described; counterscreen plates CNTL-A and CNTL-B contained the same components except for 5'-Deoxy-5'-(methylthio)adenosine instead of BmaI1, acyl-ACP, and SAM. Counterscreen plates also contained 3% enzyme mixture instead of 3.5%.

Positive control: All wells of column 24 contained the final enzymatic reaction mix, with acetovanillone added before the assay was started, and no experimental compound.
Negative control: All wells in column 23 contained only the final enzymatic reaction mix (no experimental compound).

Comment: For each non-excluded experimental well, a robust Z-score was calculated based on the fluorescence intensity median and normalized MAD for each replicate in the primary assay and the counterscreen assay. The absolute value of each experimental screen well Z-score was subtracted from the absolute value of plate average positive control Z-score. Wells with a robust Z-score < 2 units from the plate average positive control Z-score for both primary screen replicates, and a robust Z-score < 3 for at least one counterscreen replicate, were considered positive.

Activity scores were calculated for both the primary screen and the counterscreen using normalized percent of control values. For each well (both replicates), the positive control plate average fluorescence intensity was subtracted from the well fluorescence intensity, divided by the difference between plate average negative and positive control fluorescence intensity, subtracted from 1, and multiplied by 100. Some plates lacked a positive control; the positive control average of all plates was used for these plates. Replicate normalized percent of control values were averaged for the primary screen and counterscreen separately to determine activity scores for each. Values less than 0 were set to 0 and values greater than 100 were set to 100.

Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (Fluorescence Intensity_A)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (Fluorescence Intensity_B)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (Z-score_A)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (Z-score _B)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (PosCntl - Z-score_A)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (PosCntl - Z-score_B)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (FI % Cntl_A)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 (FI % Cntl_B)	Assay 1: Inhibit acyl-homoserine lactone synthase BmaI1 - Activity Score	Assay 2: Counterscreen (Fluorescence Intensity_A)	Assay 2: Counterscreen (Fluorescence Intensity_B)	Assay 2: Counterscreen (Z-score_A)	Assay 2: Counterscreen (Z-score_B)	Assay 2: Counterscreen (FI % Cntl_A)	Assay 2: Counterscreen (FI % Cntl_B)	Assay 2: Counterscreen - Activity Score
1506509	1504173	0.51	0.87	9.18	9.41	6	6	6	2514253	2481770	-0.01	0.57	3	-1	1
2913257	2646424	11.48	10.63	1.79	0.35	-94	-77	0	2962479	2807276	2.63	2.42	-16	-16	0
1535289	1483237	0.73	0.69	8.95	9.58	4	7	6	2470493	2416964	-0.27	0.2	5	2	3
1436448	1394747	-0.04	-0.06	9.65	10.22	11	13	12	2476328	2312800	-0.23	-0.39	5	6	5
1420544	1408325	-0.16	0.05	9.52	10.22	13	12	13	2616811	2442056	0.59	0.34	-1	1	0
550272	566661	-6.95	-7.14	2.74	3.14	75	73	74	2490135	2580316	-0.15	1.13	4	-6	0
1558802	1443631	0.92	0.36	8.77	9.92	3	10	6	2450159	2294230	-0.39	-0.5	6	7	6
1109623	1005835	-2.59	-3.39	7.1	6.89	35	42	38	2749393	2522397	1.37	0.8	-7	-3	0
1490206	1513920	0.38	0.96	9.3	9.32	8	5	6	2646764	2675423	0.77	1.67	-3	-10	0
1465894	1468885	0.19	0.57	9.49	9.71	9	8	9	2480045	2458191	-0.21	0.44	4	0	2
1463741	1388301	0.18	-0.12	9.51	10.16	9	14	12	2589530	2556995	0.43	1	0	-5	0
1345603	1334662	-0.75	-0.58	8.94	9.7	18	18	18	2633522	2590238	0.69	1.19	-2	-6	0
1431549	1362291	-0.08	-0.34	9.61	9.94	12	16	14	2478710	2341560	-0.22	-0.23	5	5	5
1448496	1493457	0.06	0.78	9.63	9.5	11	6	8	2486166	2389630	-0.18	0.05	4	3	4
1536878	1510089	0.75	0.92	8.94	9.36	4	5	5	2591029	2419530	0.44	0.22	0	2	1
1449542	1366777	0.06	-0.3	9.62	9.98	10	15	13	2474189	2422702	-0.25	0.23	5	1	3
1636915	1382124	1.53	-0.17	8.16	10.11	-3	14	6	2584016	2415870	0.4	0.19	0	2	1
1568166	1536792	0.99	1.15	8.7	9.13	2	3	3	2674028	2391751	0.93	0.06	-4	3	0
1106322	983912	-2.61	-3.57	7.07	6.71	35	43	39	1892262	1691323	-3.67	-3.92	29	34	31
1642417	1589743	1.57	1.6	8.12	8.67	-3	-1	0	2767692	2643881	1.48	1.49	-8	-8	0

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL734803

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1984
Volume: 27
Issue: 8
First Page: 1067
Last Page: 1071
DOI: 10.1021/jm00374a022

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	1.3	mg.kg-1
ED50	=	23	mg.kg-1
ED50	=	9	mg.kg-1
ED50	=	5	mg.kg-1
ED50	=	1.8	mg.kg-1
ED50	=	3.5	mg.kg-1
ED50	=	17	mg.kg-1
ED50	=	11	mg.kg-1
ED50	=	15	mg.kg-1

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_3523_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	Standard Relation	PubChem Standard Value	Ki Qualifier	Ki	Target Accession(s)	Ligand	Target
Ki		0.189		189	P35367	BDBM35921	Histamine H1 receptor
Ki		0.54		540	P28223	BDBM35922	5-hydroxytryptamine receptor 2A
Ki	>	10	>	10000	P35367	BDBM35930	Histamine H1 receptor
Ki		7.356		7356	P28223	BDBM35931	5-hydroxytryptamine receptor 2A
Ki		5.172		5172	P35367	BDBM35931	Histamine H1 receptor
Ki	>	10	>	10000	P28223	BDBM35932	5-hydroxytryptamine receptor 2A
Ki		0.064		64	P35367	BDBM35933	Histamine H1 receptor
Ki		1.636		1636	P28223	BDBM35934	5-hydroxytryptamine receptor 2A
Ki		0.075		75	P35367	BDBM35934	Histamine H1 receptor
Ki		2.589		2589	P28223	BDBM35935	5-hydroxytryptamine receptor 2A
Ki		1.67		1670	P35367	BDBM35935	Histamine H1 receptor
Ki		0.754		754	P28223	BDBM35936	5-hydroxytryptamine receptor 2A
Ki		0.386		386	P35367	BDBM35936	Histamine H1 receptor
Ki		1.151		1151	P28223	BDBM35937	5-hydroxytryptamine receptor 2A

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

来源：ChEMBL 靶标：Histamine H1 receptor

External ID: CHEMBL1073242

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: 18
First Page: 6496
Last Page: 6504
DOI: 10.1016/j.bmc.2009.08.016

Target ChEMBL ID: CHEMBL231
ChEMBL Target Name: Histamine H1 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
0.197	Ki	=	197	nM
0.189	Ki	=	189	nM
0.003	Ki	=	3	nM
1.67	Ki	=	1670	nM
0.386	Ki	=	386	nM
0.07	Ki	=	70	nM
0.048	Ki	=	48	nM

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 2A

External ID: CHEMBL1073241

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: 18
First Page: 6496
Last Page: 6504
DOI: 10.1016/j.bmc.2009.08.016

Target ChEMBL ID: CHEMBL224
ChEMBL Target Name: Serotonin 2a (5-HT2a) 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
0.02	Ki	=	20	nM
0.052	Ki	=	52	nM
0.013	Ki	=	13	nM
2.589	Ki	=	2589	nM
0.754	Ki	=	754	nM
1.151	Ki	=	1151	nM
0.092	Ki	=	92	nM

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL4428522

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Mus musculus

External ID: CHEMBL734808

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1984
Volume: 27
Issue: 8
First Page: 1067
Last Page: 1071
DOI: 10.1021/jm00374a022

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	0.9	mg.kg-1
ED50	=	19	mg.kg-1
ED50	=	6	mg.kg-1
ED50	=	2.3	mg.kg-1
ED50	=	1.7	mg.kg-1
ED50	=	3.8	mg.kg-1
ED50	=	12	mg.kg-1
ED50	=	9	mg.kg-1
ED50	=	2	mg.kg-1

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL4428523

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428524

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428525

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428526

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：N/A

External ID: CHEMBL4428527

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	3.8
Ratio IC50	=	3.4
Ratio IC50	=	3.4
Ratio IC50	=	6.4
Ratio IC50	=	5.2
Ratio IC50	=	5.1
Ratio IC50	=	6.2

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: CHEMBL4428528

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	8.4
Ratio IC50	=	5
Ratio IC50	=	14
Ratio IC50	=	18.1
Ratio IC50	=	17.4
Ratio IC50	=	12.2
Ratio IC50	=	14.8

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

来源：ChEMBL 靶标：Chloroquine resistance transporter

External ID: CHEMBL4428514

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL1795182
ChEMBL Target Name: Chloroquine resistance transporter
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
Ratio IC50	=	0.53
Ratio IC50	=	0.2
Ratio IC50	=	0.64
Ratio IC50	=	0.87
Ratio IC50	=	0.97
Ratio IC50	=	0.7
Ratio IC50	=	0.91

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

来源：ChEMBL 靶标：Chloroquine resistance transporter

External ID: CHEMBL4428515

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL1795182
ChEMBL Target Name: Chloroquine resistance transporter
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
Ratio IC50	=	0.37
Ratio IC50	=	0.26
Ratio IC50	=	0.75
Ratio IC50	=	1.05
Ratio IC50	=	0.99
Ratio IC50	=	0.7
Ratio IC50	=	0.94

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

来源：ChEMBL 靶标：Chloroquine resistance transporter

External ID: CHEMBL4428516

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL1795182
ChEMBL Target Name: Chloroquine resistance transporter
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
Ratio IC50	=	0.52
Ratio IC50	=	0.28
Ratio IC50	=	0.79
Ratio IC50	=	1.09
Ratio IC50	=	0.98
Ratio IC50	=	0.66
Ratio IC50	=	1.01

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

来源：ChEMBL 靶标：Chloroquine resistance transporter

External ID: CHEMBL4428517

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL1795182
ChEMBL Target Name: Chloroquine resistance transporter
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
Ratio IC50	=	0.54
Ratio IC50	=	0.27
Ratio IC50	=	0.64
Ratio IC50	=	0.87
Ratio IC50	=	1.04
Ratio IC50	=	0.74
Ratio IC50	=	0.96

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL4428518

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428519

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428520

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Plasmodium falciparum

External ID: CHEMBL4428521

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：N/A

External ID: CHEMBL4428507

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	78.8	%
Activity	=	56.37	%
Activity	=	80.51	%
Activity	=	87.64	%
Activity	=	82.83	%
Activity	=	25.9	%
Activity	=	52.46	%
Activity	=	63.19	%
Activity	=	67	%
Activity	=	50.72	%
Activity	=	49.12	%
Activity	=	27.53	%
Activity	=	29.59	%
Activity	=	38.97	%
Activity	=	73.54	%
Activity	=	34.72	%
Activity	=	48.97	%
Activity	=	52.24	%

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL4428509

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Ratio IC50	=	1.11
Ratio IC50	=	1.07
Ratio IC50	=	1.08
Ratio IC50	=	1.07
Ratio IC50	=	1.1
Ratio IC50	=	1.2
Ratio IC50	=	1.23

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL4428510

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
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
Ratio IC50	=	1.1
Ratio IC50	=	1.09
Ratio IC50	=	1.04
Ratio IC50	=	1.04
Ratio IC50	=	0.99
Ratio IC50	=	0.98
Ratio IC50	=	1.06

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: CHEMBL4428511

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	0.69
Ratio IC50	=	0.59
Ratio IC50	=	0.59
Ratio IC50	=	1.12
Ratio IC50	=	0.93
Ratio IC50	=	1
Ratio IC50	=	1.25

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: CHEMBL4428512

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	0.45
Ratio IC50	=	0.26
Ratio IC50	=	0.74
Ratio IC50	=	0.94
Ratio IC50	=	0.93
Ratio IC50	=	0.71
Ratio IC50	=	0.89

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

来源：ChEMBL 靶标：Chloroquine resistance transporter

External ID: CHEMBL4428513

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Target ChEMBL ID: CHEMBL1795182
ChEMBL Target Name: Chloroquine resistance transporter
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
Ratio IC50	=	0.59
Ratio IC50	=	0.37
Ratio IC50	=	0.82
Ratio IC50	=	0.98
Ratio IC50	=	0.94
Ratio IC50	=	0.76
Ratio IC50	=	1.16

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

来源：ChEMBL 靶标：Glutamate receptor ionotropic, NMDA 3A

External ID: CHEMBL978910

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: 9
First Page: 3456
Last Page: 3462
DOI: 10.1016/j.bmc.2009.03.025

Target ChEMBL ID: CHEMBL1907608
ChEMBL Target Name: Glutamate NMDA receptor
ChEMBL Target Type: PROTEIN COMPLEX GROUP - Target is a poorly defined protein complex, where subunit composition is unclear (e.g., GABA-A receptor)
Relationship Type: D - Direct protein target assigned
Confidence: Multiple direct protein targets may be assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
659	Ki	=	659000	nM	Outside typical range
753	Ki	=	753000	nM	Outside typical range
622	Ki	=	622000	nM	Outside typical range
625	Ki	=	625000	nM	Outside typical range
300	Ki	=	300000	nM	Outside typical range
0.009	Ki	=	9	nM
0.043	Ki	=	43	nM
4.54	Ki	=	4540	nM
855	Ki	=	855000	nM	Outside typical range
701	Ki	=	701000	nM	Outside typical range
544	Ki	=	544000	nM	Outside typical range
4.12	Ki	=	4120	nM
0.96	Ki	=	960	nM
269	Ki	=	269000	nM	Outside typical range
4.18	Ki	=	4180	nM
1.7	Ki	=	1700	nM
0.7	Ki	=	700	nM
0.79	Ki	=	790	nM
15.7	Ki	=	15700	nM
14	Ki	=	14000	nM

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

来源：ChEMBL 靶标：Glutamate receptor ionotropic, NMDA 3A

External ID: CHEMBL978911

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2009
Volume: 17
Issue: 9
First Page: 3456
Last Page: 3462
DOI: 10.1016/j.bmc.2009.03.025

Target ChEMBL ID: CHEMBL1907608
ChEMBL Target Name: Glutamate NMDA receptor
ChEMBL Target Type: PROTEIN COMPLEX GROUP - Target is a poorly defined protein complex, where subunit composition is unclear (e.g., GABA-A receptor)
Relationship Type: D - Direct protein target assigned
Confidence: Multiple direct protein targets may be assigned

Standard Type	Standard Relation	Standard Value
Ratio Ki	=	0.78
Ratio Ki	=	1.09
Ratio Ki	=	1.09
Ratio Ki	=	0.74
Ratio Ki	=	1.19
Ratio Ki	=	0.86
Ratio Ki	=	1.61
Ratio Ki	=	1.47
Ratio Ki	=	0.51
Ratio Ki	=	0.54
Ratio Ki	=	0.7
Ratio Ki	=	1.48
Ratio Ki	=	1.94
Ratio Ki	=	1.26
Ratio Ki	=	2.07
Ratio Ki	=	2.7
Ratio Ki	=	1.78
Ratio Ki	=	2.82
Ratio Ki	=	0.85
Ratio Ki	=	2.59

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: CHEMBL4428540

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Kinetic_solubility				Not Determined
Solubility	=	31	ug.mL-1
Solubility	=	410	ug.mL-1
Solubility	=	34.93	ug.mL-1
Kinetic_solubility				Not Determined
Solubility	>	450	ug.mL-1

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: stopgo-p2-SytraCBC-dual-FF

Protocol: Reagents:
StopGo2A HEK-NPG-Luc cells and other necessary media and controls were provided by Dr. Atkins's lab. Compound PTC124 was used as a control. Dose response was assessed using a 1:2 dilution of control compound, with the top dose of 50uM final concentration. Background signal was normalized to wells treated with DMSO only.

Assay Protocol:
In brief, four microliters (2400 cells/well) of StopGo2A HEK-NPG-Luc cells were plated and incubated overnight at 37C. Twenty-three nanoliters of compounds and control were added to the wells using a 1536 array Kalypsys pintool workstation. After an over night incubation (at 37C) with compounds / control, 2.5 uL of Dual/Glo Firefly reagent was added. Firefly luciferase signal was obtained using the PerkinElmer ViewLux plate reader after 20min of room temperature incubation. Dual/Glo Renilla Lucifrase reagents were then added followed by additional 20 min room temperature incubation. Finally, the renilla luciferase signal was obtained using the PerkinElmer ViewLux reader.

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

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	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.112 uM	Activity at 0.984 uM	Activity at 11.50 uM	Activity at 57.50 uM	Compound QC
Inactive				-6.8	4.9549	0.8159	2	-8.876	4	0 0 0 0	-0.3922	-6.98	4.9207	1.8774	-0.3922	QC'd by CBC
Inactive				-6	4.9549	0.9989	3	-8.4743	4	0 0 0 1	-8.9436	-8.7286	-0.7486	3.1076	-8.9436	QC'd by CBC
Inactive				-5.45	1.7529	0.9999	31.5	-1.4018	4	0 0 0 1	0	-1.1682	2.486	27.8307	0	QC'd by CBC
Inactive				-6	0.6	0.9574	-3.5578	18	4	0 0 0 0	-2.9648	13.9674	5.3752	2.1822	-2.9648	QC'd by CBC
Activator	0.8913	55.3545	Complete curve; partial efficacy; poor fit	-6.05	4.9549	0.9968	47.9876	-7.3669	1.4	0 0 0 0	45.9161	-7.5163	36.2451	49.4307	45.9161	QC'd by CBC
Inactive									4		-0.4061	3.1581	7.1489	1.8466	-0.4061	QC'd by CBC
Inactive									4		8.0219	9.7586	2.6391	4.515	8.0219	QC'd by CBC
Inactive				-4.7	2.9023	0.9336	14	-3.7678	4	0 0 0 0	13.2222	-6.4732	-1.1472	-0.6942	13.2222	QC'd by CBC
Inactive				-6.75	4.9549	0.6234	5.5	-2.8563	4	0 0 0 1	-0.8656	-1.9636	9.114	2.2001	-0.8656	QC'd by CBC
Activator	3.1623	120.5805	Partial curve; high efficacy; poor fit	-5.5	2.5884	1	125.8416	5.2611	2.3	0 0 0 1	-13.8758	5.0261	13.541	121.9395	-13.8758	QC'd by CBC
Inactive				-5.05	4.095	0.995	39.9163	10.5	4	0 0 0 0	39.907	11.8101	9.2103	32.1484	39.907	QC'd by CBC
Inactive				-6.75	4.9549	0.6885	5.5	-14.2723	4	0 0 0 0	-1.4364	-12.3103	13.1505	4.6329	-1.4364	QC'd by CBC
Inactive				-6.8	4.9549	0.4877	7	-4.299	4	0 0 0 0	12.0135	-2.3325	8.0236	0.5611	12.0135	QC'd by CBC
Activator	14.1254	56.9966	Partial curve; partial efficacy; poor fit	-4.85	1.5579	0.9975	55.2294	-1.7671	2.4	0 0 0 0	49.6994	-2.5363	1.1452	21.5084	49.6994	QC'd by CBC
Inactive				-6.7	4.9549	0.6978	8.5	-0.5	4	0 0 0 1	0.9512	0.1013	11.4064	5.1489	0.9512	QC'd by CBC
Inactive				-6.8	4.9549	0.671	13	-7.7542	4	0 0 0 1	0	-4.3785	20.2445	6.0485	0	QC'd by CBC
Inactive									4		-3.0754	-7.5861	-4.61	-0.5732	-3.0754	QC'd by CBC
Inactive				-4.95	0.7	0.969	-2	20.5	4	0 0 0 0	2.437	20.2378	15.4328	10.7009	2.437	QC'd by CBC
Inactive				-6.8	4.5045	0.7622	-2	-15.313	4	0 0 0 0	-4.8971	-12.7608	2.2051	-3.2116	-4.8971	QC'd by CBC
Inactive				-6.05	4.5045	0.9997	13	-6.5465	4	0 0 0 1	0	-6.2888	8.2825	12.9406	0	QC'd by CBC

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: CHEMBL4428541

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Peff				Not Determined
Peff	=	10.36	ucm/s
Peff	=	15.99	ucm/s
Peff				Not Determined
Peff				Not Determined
Peff	=	0.65	ucm/s

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: stopgo-p2-SytraCBC-dual-Ren

Protocol: Reagents:
StopGo2A HEK-NPG-Luc cells and other necessary media and controls were provided by Dr. Atkins's lab. Compound PTC124 was used as a control. Dose response was assessed using a 1:2 dilution of control compound, with the top dose of 50uM final concentration. Background signal was normalized to wells treated with DMSO only.

Assay Protocol:
In brief, four microliters (2400 cells/well) of StopGo2A HEK-NPG-Luc cells were plated and incubated overnight at 37C. Twenty-three nanoliters of compounds and control were added to the wells using a 1536 array Kalypsys pintool workstation. After an overnight incubation (at 37C) with compounds / control, 2.5 uL of Dual/Glo Firefly reagent was added. Firefly luciferase signal was obtained using the PerkinElmer ViewLux plate reader after 20min of room temperature incubation. Dual/Glo Renilla Lucifrase reagents were then added followed by additional 20 min room temperature incubation. Finally, the renilla luciferase signal was obtained using the PerkinElmer ViewLux reader.

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

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	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.115 uM	Activity at 1.057 uM	Activity at 11.50 uM	Activity at 57.50 uM	Compound QC
Activator	15.8489	72.7667	Partial curve; partial efficacy; poor fit	-4.8	1	0.9956	71.5604	-1.2063	2.4	0 0 0 0	56.9219	-2.7032	5.7184	29.0721	56.9219	QC'd by CBC
Inactive				-5.65	2.7202	0.876	-3.076	-11.1378	4	0 0 0 0	-4.8556	-10.9482	-10.07	-0.8967	-4.8556	QC'd by CBC
Activator	14.1254	116.3598	Partial curve; high efficacy; poor fit	-4.85	2.2526	0.9976	114.9836	-1.3761	2.3	0 0 0 0	110.7742	-4.0165	2.5263	42.9951	110.7742	QC'd by CBC
Inactive				-4.35	4.9549	0.6203	9	-2.1257	4	0 0 0 0	6.649	-3.8222	2.8199	-4.6881	6.649	QC'd by CBC
Activator	22.3872	69.8021	Partial curve; partial efficacy	-4.65	1.7529	0.999	66.6142	-3.1879	2.2	0 0 0 0	55.5041	-3.9302	-1.5453	13.5134	55.5041	QC'd by CBC
Inactive									4		-10.8628	-6.0946	-6.3923	-2.7723	-10.8628	QC'd by CBC
Activator	3.1623	46.5616	Complete curve; partial efficacy	-5.5	1	1	40.0835	-6.4781	1.2	0 0 0 0	37.587	-4.7841	6.0554	30.2065	37.587	QC'd by CBC
Inactive									4		-5.1322	-4.7917	-1.3649	-10.6528	-5.1322	QC'd by CBC
Inactive				-4.4	4.4495	0.7339	13	0.9992	4	0 0 0 0	11.2209	-2.5007	5.0259	0.3015	11.2209	QC'd by CBC
Inactive									4		11.7523	6.5427	3.7075	3.7602	11.7523	QC'd by CBC
Inactive									4		-13.953	-10.1902	-10	-18.4577	-13.953	QC'd by CBC
Inactive									4		-4.5083	-2.0629	5.4547	-1.4612	-4.5083	QC'd by CBC
Inactive									4		-7.5306	-15.4441	-6.4413	-15.0974	-7.5306	QC'd by CBC
Inactive				-4.65	2.2526	0.9477	-26.3385	-15.8934	4	0 0 0 0	-25.2821	-17.3753	-14.9112	-17.8522	-25.2821	QC'd by CBC
Inactive									4		-12.6647	-11.4457	-10.7961	-20.5075	-12.6647	QC'd by CBC
Inactive				-5.1	4.9549	0.594	-16.1597	-5.6067	4	0 0 0 1	-3.9011	-10.3012	-3.0056	-14.7164	-3.9011	QC'd by CBC
Inactive				-5.15	4.9549	0.9234	-15.5602	-3.9488	4	0 0 0 1	-5.8836	-5.9172	-2.4573	-14.6335	-5.8836	QC'd by CBC
Inactive				-4.35	4.4495	0.7251	-13.3612	-2	4	0 0 0 0	-10.7177	-1.1966	-5.5978	0.8791	-10.7177	QC'd by CBC
Inactive				-5.7	4.5045	0.8075	1.0108	10.5	4	0 0 0 0	4.4351	10.6905	9.7726	-1.6577	4.4351	QC'd by CBC
Activator	35.4813	30.7807	Partial curve; partial efficacy; poor fit	-4.45	1.4781	0.9703	47.2807	16.5	2.4	0 0 0 0	37.2969	14.4206	18.8162	21.2663	37.2969	QC'd by CBC

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: CHEMBL4428542

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2016
Volume: 119
First Page: 231
Last Page: 249
DOI: 10.1016/j.ejmech.2016.04.058

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Peff				Not Determined
Peff	=	8.24	ucm/s
Peff	=	12.49	ucm/s
Peff				Not Determined
Peff				Not Determined
Peff	=	1.78	ucm/s

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

来源：ChEMBL 靶标：Trace amine-associated receptor 1

External ID: CHEMBL989987

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2008
Volume: 16
Issue: 15
First Page: 7415
Last Page: 7423
DOI: 10.1016/j.bmc.2008.06.009

Target ChEMBL ID: CHEMBL5857
ChEMBL Target Name: Trace amine-associated receptor 1
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
Emax	=	72	%
Emax	=	70	%
Emax	=	91	%
Emax	=	100	%
Emax	=	64	%
Emax	=	74	%
Emax	=	69	%
Emax	=	67	%
Emax	=	69	%
Emax	=	22	%
Emax	=	79	%
Emax	=	63	%
Emax	=	96	%
Emax	=	106	%
Emax	=	73	%
Emax	=	36	%
Emax	=	32	%
Emax	=	30	%
Emax	=	62	%
Emax	=	77	%

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

来源：ChEMBL 靶标：Trace amine-associated receptor 1

External ID: CHEMBL989986

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: 2008
Volume: 16
Issue: 15
First Page: 7415
Last Page: 7423
DOI: 10.1016/j.bmc.2008.06.009

Target ChEMBL ID: CHEMBL5857
ChEMBL Target Name: Trace amine-associated receptor 1
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
0.92	EC50	=	920	nM
0.935	EC50	=	935	nM
2.01	EC50	=	2010	nM
100	EC50	=	100000	nM
0.387	EC50	=	387	nM
7.19	EC50	=	7190	nM
5.05	EC50	=	5050	nM
5.03	EC50	=	5030	nM
4.38	EC50	=	4380	nM
0.144	EC50	=	144	nM
5.98	EC50	=	5980	nM
1.444	EC50	=	1444	nM
6.478	EC50	=	6478	nM
6.41	EC50	=	6410	nM
3.75	EC50	=	3750	nM
5.98	EC50	=	5980	nM
0.501	EC50	=	501	nM
0.189	EC50	=	189	nM
1.74	EC50	=	1740	nM
3.43	EC50	=	3430	nM

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 2A

External ID: CHEMBL994217

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2008
Volume: 51
Issue: 21
First Page: 6808
Last Page: 6828
DOI: 10.1021/jm800771x

Target ChEMBL ID: CHEMBL224
ChEMBL Target Name: Serotonin 2a (5-HT2a) receptor
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
0.057	Ki	=	57	nM
0.0018	Ki	=	1.8	nM
0.0035	Ki	=	3.5	nM

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 2A

External ID: CHEMBL994216

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2008
Volume: 51
Issue: 21
First Page: 6808
Last Page: 6828
DOI: 10.1021/jm800771x

Target ChEMBL ID: CHEMBL224
ChEMBL Target Name: Serotonin 2a (5-HT2a) receptor
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
0.0025	Ki	=	2.5	nM
50	Ki	>	50000	nM
0.01	Ki	=	10	nM
5.2	Ki	=	5200	nM
16.8	Ki	=	16800	nM
0.02	Ki	=	20	nM
2.9E-4	Ki	=	0.29	nM
0.0075	Ki	=	7.5	nM
0.0032	Ki	=	3.2	nM
0.0013	Ki	=	1.3	nM
0.007	Ki	=	7	nM
0.043	Ki	=	43	nM
0.078	Ki	=	78	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：ChEMBL 靶标：5-hydroxytryptamine receptor 2A

External ID: CHEMBL617344

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2002
Volume: 45
Issue: 8
First Page: 1656
Last Page: 1664
DOI: 10.1021/jm010354g

Target ChEMBL ID: CHEMBL224
ChEMBL Target Name: Serotonin 2a (5-HT2a) receptor
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
0.065	Ki	=	65	nM
0.33	Ki	=	330	nM
10	Ki	>	10000	nM
4.49	Ki	=	4490	nM
4.13	Ki	=	4130	nM
10	Ki	>	10000	nM

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：NCGC 靶标：N/A

External ID: LDHA

Protocol: The assay was optimized to 1536-well plates. Briefly, 3 muL of human lactate dehydrogenase 5 (#A38558H, Meridian Life Science, Inc., Memphis, TN) in LDH assay buffer (200 mM Tris HCl pH 7.4, 100 microM EDTA and 0.01% Tween-20) was added to a black solid bottom 1536-well assay plate (Greiner Bio-One) using a BioRAPTR FRD dispenser (Beckman Coulter, Brea, CA). A 1536-well pintool dispenser outfitted with 20 nL pins (Wako Automation, San Diego, CA) was used to transfer 23 nL of DMSO-solubilized compound (both library and vehicle controls) to each 1536-well assay plate. Following compound transfer, 1 muL of substrate solution containing NADH and sodium pyruvate (Sigma-Aldrich, St. Louis, MO) in LDH assay buffer was dispensed via BioRAPTR FRD to initiate the reaction. Final concentrations in the 4 microL reaction volume were 2 nM LDHA enzyme, 0.06 mM NADH and 0.2 mM sodium pyruvate. Following a 5 minute incubation period at room temperature, 1 muL of detection reagent (C. kluyveri diaphorase (Sigma-Aldrich) and resazurin sodium salt (Sigma-Aldrich) in LDH assay buffer) was added to a total volume of 5 muL. Final concentrations of detection reagents were 0.133 mg/mL diaphorase and 37 muM resazurin. Plates were immediately transferred to a ViewLux microplate imager (PerkinElmer, Waltham, MA), and any resulting resorufin fluorescence was measured (ex540, em590 nm) at 0 and 20 minutes. Fluorescence was normalized using enzyme-free and DMSO-treated control wells on each plate.

Comment: PubChem score indicates % inhibition at 229 uM or 114 uM of the compound (Max_response). Active compounds with Max_response greater than -100%, PUBCHEM_ACTIVITY_SCORE is 100. Active compounds with Max_response between -80% and -100%, PUBCHEM_ACTIVITY_SCORE is 80. Active compounds with Max_response between -60% and -80%, PUBCHEM_ACTIVITY_SCORE is 60. Active compounds with Max_response between -30% and -60%, PUBCHEM_ACTIVITY_SCORE is 40. Inconclusive Compounds with Max_response between -25% and -30% have PUBCHEM_ACTIVITY_SCORE 20. For all inactive compounds with Max_response greater than -25%, PUBCHEM_ACTIVITY_SCORE is 0

Max_Response	Activity at 2.29 uM	Activity at 11.40 uM	Activity at 57.10 uM	Activity at 114.0 uM	Activity at 229.0 uM	Compound QC
-13.2744		-14.0597	-11.6112	-13.2744		QC'd by CBC
-13.2736	-2.2436	-1.4106	-3.5076	-4.2706	-13.2736	QC'd by ChemBridge
-13.2725	-6.3492	-3.253	-0.0584	-6.7999	-13.2725	QC'd by Enamine
-13.2721	-2.684	-6.1454	-14.2744	-13.2721	-0.8973	QC'd by InterBioScreen
-13.2688		1.9838	0.4889	-13.2688		QC'd by CBC
-13.2682	-4.4846	2.9589	-5.115	-5.7595	-13.2682	QC'd by Sytravon
-13.2658	-0.93	-4.4888	-3.7077	-0.7595	-13.2658	QC'd by Scripps Research Institute Molecular Screening Center-Florida
-13.2621	-10.0397	-8.5786	-8.5671	-13.2621	-10.4851	QC'd by InterBioScreen
-13.2619		-4.902	-18.7355	-13.2619		QC'd by CBC
-13.2616	-5.6993	-9.4488	-8.2485	-1.1117	-13.2616	QC'd by Asinex Ltd.
-13.2589	-2.6923	-5.6679	-1.3754	-4.9233	-13.2589	QC'd by ChemBridge
-13.2586	-7.6996	-6.7417	-9.0608	-13.2586	13.0861	QC'd by Chem Div
-13.258		4.5885	-10.8854	-13.258		QC'd by CBC
-13.2566	-1.7741	-2.7236	-3.5771	-3.8709	-13.2566	QC'd by Chem Div
-13.255	-2.106	1.9951	-5.3796	-7.5294	-13.255	QC'd by Sytravon
-13.2542	-3.8713	-0.3776	-5.8085	-5.7762	-13.2542	QC'd by Sytravon
-13.2537	-9.0401	-8.2673	-9.7055		-13.2537	QC'd by ChemBridge
-13.2524	-8.3625	-5.9151	-4.3599	-2.4204	-13.2524	QC'd by Life Chemicals
-13.2524	-11.5667	-8.9808	-13.1831	-13.2524	-13.0056	QC'd by Enamine
-13.2524		12.6035	6.6367	-13.2524		QC'd by CBC

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

3963-62-0 靶点实验数据