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

来源：ChEMBL 靶标：Gamma-aminobutyric acid receptor subunit alpha-1

External ID: CHEMBL5291801

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL343
ChEMBL Target Name: GABA receptor alpha-1 subunit
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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0041	AC50	=	4.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0106	AC50	=	10.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Gamma-aminobutyric acid receptor subunit alpha-1

External ID: CHEMBL5291798

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL343
ChEMBL Target Name: GABA receptor alpha-1 subunit
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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4296184

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：Estrogen receptor

External ID: CHEMBL5291791

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL206
ChEMBL Target Name: Estrogen receptor alpha
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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.0E-4	AC50	=	0.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Klebsiella pneumoniae

External ID: CHEMBL4296186

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL4296185

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：NCGC 靶标：N/A

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

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

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

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.454 uM	Activity at 0.702 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 18.98 uM	Activity at 57.10 uM	Compound QC
Cytotoxic	2.5119	89.963	85	Complete curve; high efficacy	-5.6	2.4064	0.9988	-81.963	8	-1.1	0 0 0 0	-81.0256		4.3424	-26.1944		-82.8623	-81.0256	QC'd by MedChem Express
Cytotoxic	3.1623	94.5377	85	Complete curve; high efficacy	-5.5	4.5045	0.9999	-94.3225	0.2153	-1.1	0 0 0 0	-94.7013		-0.2373	-13.1526		-93.6408	-94.7013	QC'd by SIGMA
Cytotoxic	2.8184	94.817	85	Complete curve; high efficacy	-5.55	2.0479	0.9999	-95.8221	-1.005	-1.1	0 0 0 0	-95.0616		-6.2542	-35.3146		-94.5292	-95.0616	QC'd by APExBIO
Cytotoxic	2.8184	90.5207	85	Complete curve; high efficacy	-5.55	3.0654	0.9989	-88.5207	2	-1.1	0 0 0 0	-86.8835		0	-24.056		-89.9601	-86.8835	QC'd by MedChem Express
Cytotoxic	5.6234	96.9742	84	Complete curve; high efficacy	-5.25	4.095	1	-95.4742	1.5	-1.1	0 0 0 0	-95.8576		1.6559	0		-94.7507	-95.8576	QC'd by SynKinase
Cytotoxic	3.9811	96.1006	84	Complete curve; high efficacy	-5.4	4.5045	1	-95.1006	1	-1.1	0 0 0 0	-94.9108		0.5692	-4.2795		-94.8159	-94.9108	QC'd by Tocris
Cytotoxic	2.5119	77.6563	84	Complete curve; high efficacy	-5.6	2.0479	0.9997	-80.7421	-3.0858	-1.1	0 0 0 0	-80.0369	-5.0715		-39.0219	-77.613		-80.0369	QC'd by Microsource
Cytotoxic	7.9433	99.4986	83	Complete curve; high efficacy	-5.1	4.9549	0.9997	-96.9986	2.5	-1.1	0 0 0 0	-96.805		1.2306	3.5418		-95.9316	-96.805	QC'd by MedChem Express
Cytotoxic	7.0795	97.8358	83	Complete curve; high efficacy	-5.15	4.9549	0.9993	-95.8358	2	-1.1	0 0 0 0	-95.6445		0	3.4249		-95.1788	-95.6445	QC'd by Tocris
Cytotoxic	7.0795	97.3751	83	Complete curve; high efficacy	-5.15	4.095	1	-97.3751	0	-1.1	0 0 0 0	-97.1807		0	-0.6843		-95.5282	-97.1807	QC'd by MedChem Express
Cytotoxic	7.0795	102.4399	83	Complete curve; high efficacy	-5.15	1.6924	0.9998	-100.4399	2	-1.1	0 0 0 0	-96.7629		0	-9.8984		-85.0051	-96.7629	QC'd by MedChem Express
Cytotoxic	7.0795	96.3568	83	Complete curve; high efficacy	-5.15	4.9549	1	-96.3568	0	-1.1	0 0 0 0	-96.1644		0	0		-95.5939	-96.1644	QC'd by MedChem Express
Cytotoxic	7.0795	93.6127	83	Complete curve; high efficacy	-5.15	4.9549	1	-93.6127	0	-1.1	0 0 0 0	-93.4258		0	0		-92.8807	-93.4258	QC'd by MedChem Express
Cytotoxic	8.9125	97.1357	83	Complete curve; high efficacy	-5.05	4.9549	1	-97.1357	0	-1.1	0 0 0 0	-96.9418		0	0		-94.9322	-96.9418	QC'd by APExBIO
Cytotoxic	8.9125	105.034	83	Complete curve; high efficacy	-5.05	1.6436	0.9999	-100.034	5	-1.1	0 0 0 0	-94.7292		3.0536	-3.9173		-76.9038	-94.7292	QC'd by Glixx
Cytotoxic	10	91.3037	82	Complete curve; high efficacy	-5	2.1876	1	-85.8037	5.5	-1.1	0 0 0 0	-84.1212		4.8646	2.5388		-67.7158	-84.1212	QC'd by SIGMA
Cytotoxic	10	98.1252	82	Complete curve; high efficacy	-5	2.8473	0.9999	-97.6252	0.5	-1.1	0 0 0 0	-96.8504		0	0		-83.9555	-96.8504	QC'd by Cayman
Cytotoxic	11.2202	93.8772	82	Complete curve; high efficacy	-4.95	2.4064	0.9998	-92.8772	1	-1.1	0 0 0 0	-91.0561		0	0		-72.1776	-91.0561	QC'd by Selleck
Cytotoxic	0.8913	60.2348	67	Complete curve; partial efficacy	-6.05	3.5117	0.9985	-93.1767	-32.9418	-1.2	0 0 0 0	-93.5509		-51.1212	-90.8041		-91.9137	-93.5509	QC'd by Selleck
Cytotoxic	0.7943	56.6802	67	Complete curve; partial efficacy	-6.1	3.9295	0.9999	-91.2497	-34.5695	-1.2	0 0 0 0	-91.0675	-40.2642		-90.3425	-90.8279		-91.0675	QC'd by MedChem Express

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

来源：NCGC 靶标：

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

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

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

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

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.104 uM	Activity at 0.454 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 57.10 uM	Compound QC
Inhibitor	0.7079	34.8288	10	Complete curve; partial efficacy; poor fit	-6.15	4.9549	0.7525	-34.8113	0.0174	-1.4	0 0 0 0	-43.6793		-3.7355	-37.8905	-22.6342	-43.6793	QC'd by MedChem Express
Inhibitor	35.4813	36.7648	10	Single point of activity	-4.45	2.4064	0.8748	-40.7648	-4	-3	0 0 0 0	-31.8873		-11.4596	0	-6.0521	-31.8873	QC'd by Pharmaron
Inhibitor	39.8107	40.3927	10	Single point of activity	-4.4	4.4495	0.7948	-48.5731	-8.1804	-3	0 0 0 0	-41.7275		-5.1127	-20.8986	-3.4837	-41.7275	QC'd by FLUKA
Inhibitor	39.8107	36.3021	10	Single point of activity	-4.4	4.4495	0.9302	-39.3021	-3	-3	0 0 0 0	-33.1684		-8.7659	0	-0.1246	-33.1684	QC'd by Prestwick
Inhibitor	10	91.8254	10	Partial curve; high efficacy; poor fit	-5	3.9295	1	-91.3254	0.5	-2.3	1 0 0 0	-91.1431		-30.038	0	-57.0259	-91.1431	QC'd by APExBIO
Inhibitor	39.8107	88.8726	10	Single point of activity	-4.4	4.9549	0.9981	-87.8726	1	-3	0 0 0 0	-75.3105		0	0	3.3645	-75.3105	QC'd by Microsource
Inhibitor	39.8107	39.074	10	Single point of activity	-4.4	4.9549	0.9982	-38.574	0.5	-3	0 0 0 0	-32.9783		0	0	1.4313	-32.9783	QC'd by Carbosynth
Inhibitor	17.7828	45.6593	10	Partial curve; partial efficacy; poor fit	-4.75	1.9673	0.9887	-54.3257	-8.6664	-2.4	0 0 0 0	-50.2467		-11.0836	-6.8054	-21.6158	-50.2467	QC'd by TargetMol
Inhibitor	39.8107	74.9786	10	Single point of activity	-4.4	4.4495	0.9815	-77.9786	-3	-3	0 0 0 0	-65.3989		-8.9317	0	0	-65.3989	QC'd by MedChem Express
Inhibitor	39.8107	35.788	10	Single point of activity	-4.4	4.4495	0.945	-39.8408	-4.0529	-3	0 0 0 0	-34.034		-8.1712	-5.8755	-0.0441	-34.034	QC'd by Adooq
Inhibitor	19.9526	98.5475	10	Partial curve; high efficacy; poor fit	-4.7	1.9673	0.9936	-101.5475	-3	-2.3	0 0 0 0	-90.5058		-6.6702	0	-28.4282	-90.5058	QC'd by MedChem Express
Inhibitor	39.8107	94.2096	10	Partial curve; high efficacy; poor fit	-4.4	4.4495	0.9731	-106.3898	-12.1802	-2.3	0 0 0 0	-90.4675		-6.8168	-21.693	-10.2877	-90.4675	QC'd by Axon Medchem
Inhibitor	39.8107	68.3394	10	Single point of activity	-4.4	4.9549	0.8933	-61.3394	7	-3	0 0 0 0	-51.5329		0	0	21.3412	-51.5329	QC'd by MedChem Express
Inhibitor	11.2202	45.0575	10	Partial curve; partial efficacy; poor fit	-4.95	1.8579	0.9996	-42.5575	2.5	-2.4	1 0 0 0	-40.794		-21.6798	0	-20.0057	-40.794	QC'd by MedChem Express
Inhibitor	22.3872	113.3323	10	Partial curve; high efficacy; poor fit	-4.65	1.6924	1	-111.3323	2	-2.3	1 0 0 0	-91.8583		-33.8793	0	-25.3979	-91.8583	QC'd by Microsource
Inhibitor	7.0795	44.42	10	Single point of activity	-5.15	4.9549	0.6152	-48.42	-4	-3	0 0 0 0	-44.8333	-14.7954	-20.376	0	-44.8333		QC'd by SIGMA
Inhibitor	39.8107	32.9185	10	Single point of activity	-4.4	4.9549	0.6127	-36.9185	-4	-3	0 0 0 0	-32.0154		2.7163	-20.0828	0	-32.0154	QC'd by Selleck
Inhibitor	39.8107	51.1844	10	Single point of activity	-4.4	4.4495	1	-51.1844	0	-3	0 0 0 0	-42.6537		0	0	0	-42.6537	QC'd by MedChem Express
Inhibitor	10	58.1799	10	Partial curve; partial efficacy; poor fit	-5	3.5117	0.9887	-59.1799	-1	-2.4	0 0 0 0	-59.8069		-4.8747	2.0564	-35.7833	-59.8069	QC'd by DC Chemicals
Inhibitor	39.8107	40.2901	10	Single point of activity	-4.4	4.4495	0.7334	-45.6865	-5.3964	-3	0 0 0 0	-38.9054		-16.4277	-13.0282	-1.1636	-38.9054	QC'd by Adooq

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

来源：ChEMBL 靶标：Endothelin-1 receptor

External ID: CHEMBL5291785

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL252
ChEMBL Target Name: Endothelin receptor ET-A
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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：D(2) dopamine receptor

External ID: CHEMBL5291781

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL217
ChEMBL Target Name: Dopamine D2 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3.2	AC50	=	3200	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.3	AC50	=	1300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.98	AC50	=	980	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.39	AC50	=	390	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：D(1A) dopamine receptor

External ID: CHEMBL5291777

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL2056
ChEMBL Target Name: Dopamine D1 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Cannabinoid receptor 1

External ID: CHEMBL5291772

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL218
ChEMBL Target Name: Cannabinoid CB1 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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
9.4	AC50	=	9400	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Cannabinoid receptor 1

External ID: CHEMBL5291771

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL218
ChEMBL Target Name: Cannabinoid CB1 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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC167MG

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	0.1031	0.1406	-0.0315	0.1262	0.06	0.1031	QC'd by "NCI"
Inactive	4	0.02	-0.0462	-0.0096	-0.0036	-0.0688	0.02	QC'd by "NCI"
Inactive	4	0.0352	-0.0243	0.0133	0.0882	0.0227	0.0352	QC'd by "NCI"
Inactive	4	-0.0032	-0.1412	0.0356	0.0067	-0.0827	-0.0032	QC'd by "SigmaAldrich"
Inactive	4	-0.0421	-6.0E-4	-0.0116	0.0041	8.0E-4	-0.0421	QC'd by "NCI"
Inactive	4	-0.0887	0.0549	0.0119	0	0.0103	-0.0887	QC'd by "NCI"
Inactive	4	0.0549	0.1404	0.0966	0.0264	-0.0015	0.0549	QC'd by "NCI"
Inactive	4	-0.0674	-0.0024	-0.1251	-0.0771	-0.0044	-0.0674	QC'd by "NCI"
Inactive	4	0.0766	0.1121	0.1182	0.1033	-0.0232	0.0766	QC'd by "NCI"
Inactive	4	0.0235	0.0289	-0.0192	0.0237	-0.0101	0.0235	QC'd by "Labotest"
Inactive	4	-1.0E-4	0.0488	0.001	0.0174	0.0628	-1.0E-4	QC'd by "NCI"
Inactive	4	-0.0082	0.1022	0.0965	0.0764	0.0317	-0.0082	QC'd by "NCI"
Inactive	4	0.0407	0.1229	-0.0083	0.1048	0.0701	0.0407	QC'd by "NCI"
Inactive	4	-0.0682	-0.1026	0.0427	-0.0797	-0.01	-0.0682	QC'd by "NCI"
Inactive	4	-0.0179	0.0067	-0.0643	0.0889	-0.0161	-0.0179	QC'd by "NCI"
Inactive	4	-0.0027	-0.0933	-0.0538	-0.0212	-0.0192	-0.0027	QC'd by "NCI"
Inactive	4	-0.0156	-0.0199	-0.013	-0.0358	-0.0233	-0.0156	QC'd by "NCI"
Inactive	4	0.0322	0.0198	0.0576	-0.0058	0.0302	0.0322	QC'd by "Chembridge"
Inactive	4	0.1075	0.0858	0.0749	0.0633	-0.0166	0.1075	QC'd by "NCI"
Inactive	4	-0.186	-0.0569	-0.018	-0.0052	-0.0633	-0.186	QC'd by "NCI"

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

来源：ChEMBL 靶标：Melanocortin receptor 3

External ID: CHEMBL5291831

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL4644
ChEMBL Target Name: Melanocortin receptor 3
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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
18.8001	AC50	=	18800.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
27.4101	AC50	=	27410.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC167MR

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	0.0682	0.1715	0.1552	0.2805	-0.0831	0.0682	QC'd by "APAC"
Inactive	4	0.0073	-0.0393	0.005	-0.0974	0.0307	0.0073	QC'd by "APAC"
Inactive	4	-0.4123	-0.248	-0.1541	-0.1037	-0.0973	-0.4123	QC'd by "APAC"
Inactive	4	0.1933	0.4105	0.2883	0.4464	0.3891	0.1933	QC'd by "APAC"
Inactive	4	0.4416	0.6536	0.726	0.6322	0.7396	0.4416	QC'd by "APAC"
Inactive	4	0.2127	-0.0047	0.0824	0.2587	-0.0109	0.2127	QC'd by "APAC"
Inactive	4	0.1348	0.4017	0.1503	0.0275	0.2103	0.1348	QC'd by "APAC"
Inactive	4	0.1638	0.0784	0.1964	0.3528	0.1037	0.1638	QC'd by "APAC"
Inactive	4	-0.0775	-0.1328	-0.144	-0.2205	-0.105	-0.0775	QC'd by "APAC"
Inactive	4	0.1281	0.0639	0.0321	-0.0101	0.0406	0.1281	QC'd by "APAC"
Inactive	4	-0.4235	-0.3306	-0.3534	-0.2876	-0.4525	-0.4235	QC'd by "APAC"
Inactive	4	0.188	0.2495	0.2132	0.1133	0.3053	0.188	QC'd by "APAC"
Inactive	4	0.2649	0.1337	0.3371	0.1823	-0.0124	0.2649	QC'd by "APAC"
Inactive	4	0.1472	0.4431	0.3547	0.4112	0.4562	0.1472	QC'd by "APAC"
Inactive	4	0.1837	0.114	0.023	0.1645	0.3845	0.1837	QC'd by "APAC"
Inactive	4	-0.5082	-0.4883	-0.5711	-0.5038	-0.4992	-0.5082	QC'd by "APAC"
Inactive	4	-0.2494	-0.1585	-0.0187	-0.265	-0.2494	-0.2494	QC'd by "APAC"
Inactive	4	-0.489	-0.6545	-0.2063	-0.2875	-0.5573	-0.489	QC'd by "APAC"
Inactive	4	-0.1512	-0.1725	-0.2697	-0.1595	-0.2932	-0.1512	QC'd by "APAC"
Inactive	4	0.173	0.2955	0.3007	0.2615	0.3407	0.173	QC'd by "APAC"

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

来源：ChEMBL 靶标：Neuropeptide Y receptor type 1

External ID: CHEMBL5291834

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL4777
ChEMBL Target Name: Neuropeptide Y receptor type 1
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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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: epac1-activator-v

Protocol: Briefly, three uL of reagents (100 nM EPAC1, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 activators are ranked higher than compounds that showed apparent inhibition.
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 also have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.025 uM	Activity at 0.120 uM	Activity at 0.611 uM	Activity at 3.058 uM	Activity at 15.29 uM	Activity at 75.76 uM	Activity at 149.6 uM	Compound QC
Activator	112.2018	2659.1944	100	Partial curve; high efficacy	-3.95	4.5045	0.9988	2689.24	30.0456	2.1	0 0 0 0 0 0	2175.7605		-2.1864	18.441	20.7973	83.3849	426.7958	2175.7605	QC'd by Microsource
Activator	0.1778	128.3128	95	Complete curve; high efficacy	-6.75	4.9549	0.9927	134.4851	6.1723	1.1	0 0 0 0 0 1	14.509	5.6033	24.7938	142.7655	131.831	127.7753	14.509		QC'd by SigmaAldrich
Activator	0.4467	126.1077	91	Complete curve; high efficacy	-6.35	1.8617	0.9998	123.6363	-2.4714	1.1	0 0 0 0 0 1	0.2688	-2.5844	7.8161	80.257	120.2764	123.3895	0.2688		QC'd by SigmaAldrich
Activator	1.122	117.1254	90	Complete curve; high efficacy	-5.95	2.2481	0.9788	132.4265	15.3011	1.1	0 0 0 0 0	143.3187		15.8094	39.5652	122.9227	119.7824	143.3187		QC'd by Tocris
Activator	112.2018	1122.1776	71	Partial curve; high efficacy	-3.95	4.5045	0.9983	1140.5688	18.3912	2.1	0 0 0 0 0	922.7903			3.2305	7.5889	41.6506	204.8302	922.7903	QC'd by Timtec
Activator	100	709.5673	58	Partial curve; high efficacy	-4	3.99	0.9988	700.7079	-8.8594	2.1	0 0 0 0 0 0	592.8155		-15.9019	-8.6532	4.5286	-20.153	176.4838	592.8155	QC'd by CarsonNewman-SPECS
Activator	79.4328	826.4076	57	Partial curve; high efficacy	-4.1	4.095	0.9972	826.7667	0.3591	2.1	0 0 0 0 0 0	665.6736		-2.5729	-3.4508	-16.7617	25.5851	154.5978	665.6736	QC'd by Prestwick Chemical; Inc.
Activator	100	589.9325	55	Partial curve; high efficacy	-4	3.2475	0.984	613.2979	23.3654	2.1	0 0 0 0 0 0	498.6162		-5.747	1.059	37.6543	62.5313	194.9599	498.6162	QC'd by CarsonNewman-SPECS
Activator	112.2018	558.6566	55	Partial curve; high efficacy	-3.95	4.5045	0.9992	557.2619	-1.3947	2.1	0 0 0 0 0	448.681			-6.8565	-3.8767	7.0632	81.1858	448.681	QC'd by Vitas
Activator	100	612.4753	55	Partial curve; high efficacy	-4	4.5045	0.9972	611.2868	-1.1885	2.1	0 0 0 0 0 0	533.4091		-10.048	-5.6002	-8.2068	21.4265	142.7223	533.4091	QC'd by Pharmacopeia
Activator	100	511.5518	53	Partial curve; high efficacy	-4	4.4495	0.9965	517.5467	5.995	2.1	0 0 0 0 0 0	453.9884		-10.4867	10.4448	3.9744	21.1983	121.4017	453.9884	QC'd by CarsonNewman-SPECS
Activator	112.2018	440.1981	52	Partial curve; high efficacy	-3.95	4.095	0.9989	439.2753	-0.9228	2.1	0 0 0 0 0	348.6312			-5.1918	-3.3018	6.9705	74.6909	348.6312	QC'd by Sequoia
Activator	100	497.635	52	Partial curve; high efficacy	-4	3.6772	0.9977	486.8252	-10.8098	2.1	0 0 0 0 0 0	401.671		-14.9427	-21.3461	-13.1864	2.6858	130.5049	401.671	QC'd by Pharmacopeia
Activator	100	438.5085	51	Partial curve; high efficacy	-4	4.9549	0.9987	437.7956	-0.7128	2.1	0 0 0 0 0 0	392.29		-7.2531	0.2913	-4.176	9.3666	93.145	392.29	QC'd by Pharmacopeia
Activator	56.2341	819.9718	50	Partial curve; high efficacy	-4.25	3.2475	0.9993	802.9227	-17.049	2.1	0 0 0 0 0	787.1792			-7.4836	-10.9833	-14.2075	580.1833	787.1792	QC'd by NCI
Activator	112.2018	363.641	50	Partial curve; high efficacy	-3.95	4.9549	0.9972	355.9752	-7.6658	2.1	0 0 0 0 0 0	293.7089		-16.7363	0.4741	-6.1211	-4.3689	34.2599	293.7089	QC'd by Pharmacopeia
Activator	112.2018	363.0297	50	Partial curve; high efficacy	-3.95	4.5045	0.9992	370.4299	7.4002	2.1	0 0 0 0 0 0	299.7006		3.6943	4.7004	13.0282	5.8575	63.7543	299.7006	QC'd by Pharmacopeia
Activator	100	295.8134	48	Partial curve; high efficacy	-4	3.6272	0.9992	302.0389	6.2255	2.1	0 0 0 0 0 0	251.6991		2.6798	8.4811	8.6778	9.6504	86.3825	251.6991	QC'd by CarsonNewman-SPECS
Activator	100	233.3469	46	Partial curve; high efficacy	-4	4.5045	0.9961	221.7227	-11.6242	2.1	0 0 0 0 0 0	192.4676		-6.6471	-16.5394	-18.4762	-5.6031	42.3638	192.4676	QC'd by CarsonNewman-SPECS
Activator	112.2018	234.6061	46	Partial curve; high efficacy	-3.95	4.9549	0.984	235.2356	0.6295	2.1	0 0 0 0 0 0	197.0148		0.9163	-4.5136	1.9482	17.442	18.7867	197.0148	QC'd by Pharmacopeia

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

来源：824 靶标：N/A

External ID: SPEC167CG

Protocol: Tox21 Assay Protocol Summary:

2,000 HEK293 cells in 5 uL of culture medium containing 10% dialyzed FBS per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (Thermo Scientific). The assay plates were incubated for 4-5 hr at 37C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys, San Diego, CA). After the assay plates were incubated overnight at 37C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0303	-0.0426	0.0285	-0.0919	0.0085	-0.0303	QC'd by "NCI"
Inactive	4	0.0853	-0.0658	0.0201	9.0E-4	0.0628	0.0853	QC'd by "NCI"
Inactive	4	0.1673	0.0418	0.0156	0.0204	-0.0098	0.1673	QC'd by "NCI"
Inactive	4	-0.198	0.0219	0.016	0.0235	0.0689	-0.198	QC'd by "SigmaAldrich"
Inactive	4	0.0038	-0.0014	-0.0082	5.0E-4	-0.117	0.0038	QC'd by "NCI"
Inactive	4	0.0026	-0.0041	-0.0176	0.0697	-0.0148	0.0026	QC'd by "NCI"
Inactive	4	0.1333	-0.0845	-0.0206	-0.0131	0.1203	0.1333	QC'd by "NCI"
Inactive	4	0.0369	0.0044	0.0618	-0.0107	0.0157	0.0369	QC'd by "NCI"
Inactive	4	-0.0215	0.0255	0.0153	0.103	0.0492	-0.0215	QC'd by "NCI"
Inactive	4	-0.0028	0.0878	0.0034	-0.0162	3.0E-4	-0.0028	QC'd by "Labotest"
Inactive	4	0.0221	0.0083	-0.0285	-0.0406	0.1079	0.0221	QC'd by "NCI"
Inactive	4	0.0243	0.1002	0.0847	0.0514	-0.0022	0.0243	QC'd by "NCI"
Inactive	4	0.0068	0.024	-0.0013	0.0328	-0.1105	0.0068	QC'd by "NCI"
Inactive	4	0.0309	0.0251	-0.2255	-0.1044	-0.0793	0.0309	QC'd by "NCI"
Inactive	4	-0.0428	-0.0779	-0.0741	0.011	0.0229	-0.0428	QC'd by "NCI"
Inactive	4	0.0766	0.0357	-0.0213	0.0861	-0.0126	0.0766	QC'd by "NCI"
Inactive	4	-0.0349	-0.0548	-0.0746	-0.0452	-0.1742	-0.0349	QC'd by "NCI"
Inactive	4	0.1565	0.0104	0.0178	-0.032	0.0241	0.1565	QC'd by "Chembridge"
Inactive	4	-0.0507	0.0691	-0.0184	0.0195	0.0897	-0.0507	QC'd by "NCI"
Inactive	4	-0.0232	-0.1816	-0.1161	-0.2126	-0.2187	-0.0232	QC'd by "NCI"

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

来源：ChEMBL 靶标：Motilin receptor

External ID: CHEMBL5291833

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL2203
ChEMBL Target Name: Motilin 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
9.4393	AC50	=	9439.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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: epac1-inhibitor-v

Protocol: Briefly, three uL of reagents (100 nM EPAC1, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control ATA and DMSO.

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

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

Phenotype	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.120 uM	Activity at 0.202 uM	Activity at 0.611 uM	Activity at 1.089 uM	Activity at 3.058 uM	Activity at 5.503 uM	Activity at 15.29 uM	Activity at 27.41 uM	Activity at 75.76 uM	Activity at 149.6 uM	Activity at 201.4 uM	Compound QC
Inactive	4.9549	0.7824	1.5059	12.5	4	0 0 0 0 0 0	2.5014	8.6579		16.7333		7.679		-0.4118		3.2398	2.5014		QC'd by Pharmacopeia
Inactive	4.9549	0.5059	2	22.5	4	0 0 0 0 0 0	6.2536	23.1671		31.5741		20.3971		12.3231		23.6931	6.2536		QC'd by Pharmacopeia
Inactive	3.0654	0.4875	6	14	4	0 0 0 0 0 0	7.1178	13.8537		13.0635		10.2396		19.9104		9.8496	7.1178		QC'd by Pharmacopeia
Inactive	4.9549	0.8513	-6.1222	14.5	4	0 0 0 0 0 0	-2.6019	18.6181		15.6971		11.9589		10.6497		12.3116	-2.6019		QC'd by Pharmacopeia
Inactive	4.9549	0.444	1	-8.9353	4	0 0 0 0 0 0	4.128	-6.6128		2.8591		5.135		-4.2457		-1.6866	4.128		QC'd by Pharmacopeia
Inactive	0.9	0.6078	1.5	7	4	0 0 0 0 0 0	3.2802	4.9355		7.5212		2.2467		1.4536		0.7626	3.2802		QC'd by Pharmacopeia
Inactive					4		15.8078	23.8467		15.2102		5.4007		17.1177		11.7038	15.8078		QC'd by Pharmacopeia
Inactive					4		-4.3249	4.3564		0.9262		-8.2609		6.6136		3.2318	-4.3249		QC'd by Pharmacopeia
Inactive	4.9549	0.386	6.5	16	4	0 0 0 0 0 1	18.5613	14.4696		22.6167		10.2425		16.2585		8.0741	18.5613		QC'd by Pharmacopeia
Inactive	4.9549	0.7935	15	-5.3851	4	0 0 0 0 0 0	16.1015	-1.1543		20.9641		12.4561		14.2395		11.4227	16.1015		QC'd by Pharmacopeia
Inactive	4.5045	0.9473	10.5	22	4	0 0 0 0 0 0	8.6846	21.3965		22.3063		12.7817		10.4065		12.724	8.6846		QC'd by Pharmacopeia
Inactive	0.9	0.7228	2.6804	26	4	0 0 0 0 0 0	-2.7663	19.5819		6.4245		5.729		8.0359		4.8741	-2.7663		QC'd by Pharmacopeia
Inactive	4.4495	0.861	16.5	8.5	4	0 0 0 0 0 1	9.315	8.5106		10.8538		6.2271		15.3684		16.5398	9.315		QC'd by Pharmacopeia
Inactive	4.9549	0.5741	10.5	0.7083	4	0 0 0 0 0 0	12.2191	4.1249		-2.3265		14.4634		3.8399		10.7866	12.2191		QC'd by Pharmacopeia
Inactive					4		9.7084	13.4221		8.3748		0.3338		10.1018		18.0457	9.7084		QC'd by Pharmacopeia
Inactive	4.9549	0.4502	-7.4141	8.5	4	0 0 0 0 0 0	-4.5118	9.0559		14.9898		-2.0146		10.2874		8.4395	-4.5118		QC'd by Pharmacopeia
Inactive	4.9549	0.6758	28	0.2443	4	0 0 0 0 0 0	23.0495	7.0826		-6.4631		4.1349		2.386		-6.0302	23.0495		QC'd by Pharmacopeia
Inactive	4.4495	0.7608	-2.5925	6.5	4	0 0 0 0 0 1	8.9695	3.4459		5.6768		9.8855		-0.0456		-2.1604	8.9695		QC'd by Pharmacopeia
Inactive	2.6384	0.665	13.5	20	4	0 0 0 0 0 0	13.5742	16.0359		22.5098		21.2723		19.3862		14.3408	13.5742		QC'd by Pharmacopeia
Inactive					4		-3.2632		-16.2622		-13.7616		-11.6684		-9.5243		-17.6211	-3.2632	QC'd by Prestwick Chemical; Inc.

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

来源：824 靶标：N/A

External ID: SPEC167MB

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive					4		-0.06	0.0769	-0.0561	-0.0534	0.0765	-0.06	QC'd by "NCI"
Inactive					4		-0.0286	0.0185	0.1543	0.0397	0.0134	-0.0286	QC'd by "NCI"
Inactive					4		1.2551	0.1173	0.0145	0.0707	0.5155	1.2551	QC'd by "NCI"
Inactive					4		0.038	0.0229	-0.1395	-0.0188	0.4204	0.038	QC'd by "SigmaAldrich"
Inactive					4		1.325	0.0766	0.1836	-0.1024	0.0771	1.325	QC'd by "NCI"
Inactive					4		0.1088	-0.1243	0.0941	-0.0246	-0.0455	0.1088	QC'd by "NCI"
Inactive					4		0.0026	0.0529	-0.1116	-0.1678	-0.1172	0.0026	QC'd by "NCI"
Inactive					4		0.1734	0.0511	-0.0642	0.11	-0.1376	0.1734	QC'd by "NCI"
Inactive					4		0.0031	-0.0257	-0.0731	-0.021	-0.0149	0.0031	QC'd by "NCI"
Inactive	4.095	0.9872	2.5	0	4	0 0 0 0 0	2.5108	0.0057	0.2628	0.0134	0.7754	2.5108	QC'd by "Labotest"
Inactive					4		-0.0595	0.0115	-0.0313	0.0454	0.0652	-0.0595	QC'd by "NCI"
Inactive					4		0.7551	-0.003	0.069	0.1422	0.0694	0.7551	QC'd by "NCI"
Inactive					4		-0.0762	-0.099	-0.1475	0.0756	-0.1338	-0.0762	QC'd by "NCI"
Inactive					4		0.0533	-0.1182	-0.0085	0.0808	-0.0881	0.0533	QC'd by "NCI"
Inactive					4		1.4117	-0.0519	-0.0295	-0.0567	0.2324	1.4117	QC'd by "NCI"
Inactive					4		0.1525	0.0228	0.1029	0.0328	0.1191	0.1525	QC'd by "NCI"
Inactive					4		0.9752	0.1286	-0.0289	-0.0041	-0.0159	0.9752	QC'd by "NCI"
Inactive					4		0.09	0.1116	0.0522	-0.0224	-0.1768	0.09	QC'd by "Chembridge"
Inactive					4		0.1276	0.0912	0.0422	0.079	0.0871	0.1276	QC'd by "NCI"
Inactive					4		-0.0504	0.0017	0.0374	-0.2014	-0.0226	-0.0504	QC'd by "NCI"

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

来源：ChEMBL 靶标：Voltage-gated inwardly rectifying potassium channel KCNH2

External ID: CHEMBL5291828

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL240
ChEMBL Target Name: HERG
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	Activity Comment	Data Validity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
350.002	AC50	=	350001.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")	Outside typical range
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.06	AC50	=	4060	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
9.1	AC50	=	9100	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC478MG

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0468	-1.0E-4	-0.0634	-0.0128	-0.1309	-0.0468	QC'd by "NCI"
Inactive	4	-0.0217	0.0466	-0.0412	0.0033	0.0551	-0.0217	QC'd by "NCI"
Inactive	4	-0.0248	-0.0045	0.0622	-0.0373	0.0284	-0.0248	QC'd by "NCI"
Inactive	4	0.0186	0.054	0.055	-7.0E-4	0.0812	0.0186	QC'd by "SigmaAldrich"
Inactive	4	0.0242	0.0727	0.1578	-0.0148	0.0286	0.0242	QC'd by "NCI"
Inactive	4	0.0887	0.0362	0.1379	0.0416	0.0312	0.0887	QC'd by "NCI"
Inactive	4	0.1031	0.0424	-0.0028	-0.0647	0.012	0.1031	QC'd by "NCI"
Inactive	4	0.022	-0.0199	0.0104	-0.0142	0.0307	0.022	QC'd by "NCI"
Inactive	4	0.5819	0.119	0.0591	0.0329	0.0586	0.5819	QC'd by "NCI"
Inactive	4	-0.0123	0.0458	0.0457	-0.0388	0.0399	-0.0123	QC'd by "Labotest"
Inactive	4	-0.0094	-0.0256	0.0289	-0.0076	0	-0.0094	QC'd by "NCI"
Inactive	4	0.1195	0.0745	0.0067	0.004	-0.0597	0.1195	QC'd by "NCI"
Inactive	4	-0.0059	-0.0564	0.0147	0.0049	-0.0156	-0.0059	QC'd by "NCI"
Inactive	4	-0.0547	0.0295	-0.0247	-0.0665	-0.0356	-0.0547	QC'd by "NCI"
Inactive	4	-0.0413	-0.0059	-0.1195	-0.0027	-0.0175	-0.0413	QC'd by "NCI"
Inactive	4	0.175	-0.0045	0.1129	0.0659	0.0627	0.175	QC'd by "NCI"
Inactive	4	-0.0317	-0.0316	-0.0105	0.0141	-0.0074	-0.0317	QC'd by "NCI"
Inactive	4	0.0621	0.0243	-0.052	0.1691	0.0112	0.0621	QC'd by "Chembridge"
Inactive	4	0.0158	-0.0248	0.0493	-0.0242	-0.0288	0.0158	QC'd by "NCI"
Inactive	4	-0.0654	-0.1331	-0.0734	-0.0393	0.0109	-0.0654	QC'd by "NCI"

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

来源：824 靶标：N/A

External ID: SPEC478CB

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive					4		0.2003	-0.0115	0.0071	0.2373	0.0954	0.2003	QC'd by "NCI"
Inactive					4		0.1113	-0.0391	0.0898	4.0E-4	-0.0389	0.1113	QC'd by "NCI"
Inactive					4		-0.0973	0.0277	-0.0084	-0.0098	0.0055	-0.0973	QC'd by "NCI"
Inactive					4		-0.1827	-0.0289	-0.0224	-0.1537	-0.0181	-0.1827	QC'd by "SigmaAldrich"
Inactive					4		0.5452	-0.0335	0.0032	-0.0137	0.0163	0.5452	QC'd by "NCI"
Inactive					4		-0.0513	0.011	-0.0106	-0.0503	-0.0065	-0.0513	QC'd by "NCI"
Inactive					4		-0.0252	-0.1196	-0.0502	-0.0565	0.0376	-0.0252	QC'd by "NCI"
Inactive					4		0.1045	0.0373	-0.0159	0.0394	0.0021	0.1045	QC'd by "NCI"
Inactive					4		-0.2422	0.0063	-0.0071	-0.0119	-0.0133	-0.2422	QC'd by "NCI"
Inactive	4.5045	0.9867	3	0	4	0 0 0 0 0	3.134	0.1552	0.1358	0.1986	0.605	3.134	QC'd by "Labotest"
Inactive					4		-0.009	0.0185	0.0393	0.231	0.0436	-0.009	QC'd by "NCI"
Inactive					4		0.0751	0.0271	0.2262	0.1755	0.0174	0.0751	QC'd by "NCI"
Inactive					4		0.0132	-0.0598	-0.035	0.0943	0.0723	0.0132	QC'd by "NCI"
Inactive					4		9.0E-4	-0.0911	-0.0574	0.1593	0.1709	9.0E-4	QC'd by "NCI"
Inactive					4		0.6834	-0.1194	-0.0028	0.372	0.1986	0.6834	QC'd by "NCI"
Inactive					4		0.1104	-0.0829	0.0618	0.1623	0.023	0.1104	QC'd by "NCI"
Inactive					4		0.5456	-0.0786	-0.0186	-0.0058	-0.0023	0.5456	QC'd by "NCI"
Inactive					4		-0.1424	-0.0976	-0.1002	0.027	-0.1146	-0.1424	QC'd by "Chembridge"
Inactive					4		0.0252	-0.0593	-0.0824	0.1291	0.0499	0.0252	QC'd by "NCI"
Inactive					4		0.0384	-0.2038	-0.1551	-0.007	-0.0192	0.0384	QC'd by "NCI"

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: epac2-activator-v2

Protocol: Briefly, three uL of reagents (100 nM EPAC2, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 activators are ranked higher than compounds that showed apparent inhibition.
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 also 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 0.120 uM	Activity at 0.611 uM	Activity at 3.058 uM	Activity at 15.29 uM	Activity at 75.76 uM	Activity at 149.6 uM	Compound QC
Inactive					4.9549	0.8563	-9.9979	-3.182	4	0 0 0 0 0 0	-8.823	-2.9167	-5.5515	-1.8183	-11.2482	-10.2408	-8.823	QC'd by Microsource
Inactive					1.5386	0.564	4	-4.8546	4	0 0 0 0 0 1	-7.5471	-0.6835	-9.0455	-3.7039	-1.1903	3.153	-7.5471	QC'd by Microsource
Inactive					4.9549	0.431	-21.0949	2.1993	4	0 0 0 0 0 0	-29.6624	-1.0839	-27.7771	-29.2982	-9.5254	-9.846	-29.6624	QC'd by Microsource
Inactive					4.9549	0.3341	-1.3603	-6.9124	4	0 0 0 0 0 1	-15.5699	-9.927	-2.5767	-5.8552	-8.5221	-2.3836	-15.5699	QC'd by Microsource
Inhibitor	0.8913	14.1351	Complete curve; partial efficacy; poor fit	-6.05	2.1211	0.6534	-22.6728	-8.5377	-1.4	0 0 0 0 0 0	-21.1521	-8.7814	-12.9514	-21.2535	-30.9774	-17.0722	-21.1521	QC'd by Microsource
Inactive					3.132	0.4725	0.5	-4.2284	4	0 0 0 0 0 0	-0.2612	-1.9763	-2.0592	-8.107	-2.1288	0.8201	-0.2612	QC'd by Microsource
Inactive					4.9549	0.4917	-10.967	-2.3149	4	0 0 0 0 0 0	-10.1405	-1.5124	-2.5506	-5.4129	-17.8892	-4.0897	-10.1405	QC'd by Microsource
Inactive					3.99	0.5924	-19.9348	0	4	0 0 0 0 0 0	-28.6957	-6.2302	5.7918	-15.0449	-23.6413	-7.309	-28.6957	QC'd by Microsource
Inactive					4.9549	0.4102	-6.1308	5	4	0 0 0 0 0 0	-4.355	0.8289	8.6021	-2.8349	-16.359	2.161	-4.355	QC'd by Microsource
Inactive					4.9549	0.369	-1.5	-14.3369	4	0 0 0 0 0 1	-9.3021	-12.7808	2.0015	-0.2528	-12.5875	4.4401	-9.3021	QC'd by Microsource
Inhibitor	0.7079	23.6221	Complete curve; partial efficacy; poor fit	-6.15	3.0654	0.6513	-24.5288	-0.9067	-1.4	0 0 0 0 0 1	-13.9864	-1.5889	-9.6741	-27.4469	-33.3677	-12.1786	-13.9864	QC'd by Microsource
Inactive									4		-22.4775	-11.6889	-11.6628	-13.5576	-20.9035	-8.6191	-22.4775	QC'd by Microsource
Inactive					0.8	0.7088	-25.4933	-11.6918	4	0 0 0 0 0 0	-24.5778	-16.5266	-8.0765	-17.2318	-20.0221	-22.1348	-24.5778	QC'd by Microsource
Inhibitor	0.1778	19.9985	Complete curve; partial efficacy; poor fit	-6.75	4.9549	0.6578	-21.9347	-1.9361	-1.4	0 0 0 0 0 0	-23.6561	-4.5301	-30.7789	-20.7284	-19.2667	-15.4849	-23.6561	QC'd by Microsource
Inactive					1	0.9184	-24.9585	-2.7331	4	0 0 0 0 0 1	-15.8401	-9.7776	-20.4013	-20.4952	-26.2154	-25.1202	-15.8401	QC'd by Microsource
Inactive									4		-16.8662	-15.0798	-16.9114	-17.163	-13.1564	-16.5558	-16.8662	QC'd by Microsource
Inactive									4		7.7575	3.3126	6.1383	6.2047	-2.0209	6.2212	7.7575	QC'd by Microsource
Inactive									4		3.7597	9.7909	7.0224	3.0975	-6.8965	12.3146	3.7597	QC'd by Microsource
Inactive					4.9549	0.6335	-4.9129	6	4	0 0 0 0 0 0	-8.8467	6.1191	5.3496	5.0731	-9.0941	2.984	-8.8467	QC'd by Microsource
Inactive					4.9549	0.7097	-7.2734	0	4	0 0 0 0 0 0	-5.915	1.1538	-1.0587	0.2688	-11.4778	-4.1213	-5.915	QC'd by Microsource

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

来源：824 靶标：N/A

External ID: SPEC478MR

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.1242	0.2628	-0.1782	-0.4447	-0.2156	-0.1242	QC'd by "NCI"
Inactive	4	0.5282	0.2696	-0.353	-0.2319	-0.1761	0.5282	QC'd by "NCI"
Inactive	4	0.3699	0.109	-0.0036	0.2172	-0.005	0.3699	QC'd by "NCI"
Inactive	4	0.003	-0.1398	-0.2166	-0.0593	0.0341	0.003	QC'd by "SigmaAldrich"
Inactive	4	0.0037	-0.1884	0.1521	0.1817	0.1232	0.0037	QC'd by "NCI"
Inactive	4	0.4226	0.0606	-0.0267	-0.1598	-0.0375	0.4226	QC'd by "NCI"
Inactive	4	-0.1083	-0.0289	-0.054	-0.2945	-0.072	-0.1083	QC'd by "NCI"
Inactive	4	-0.0618	-0.0366	0.04	-0.2576	-0.1156	-0.0618	QC'd by "NCI"
Inactive	4	0.045	0.2884	-0.027	-0.166	-0.3074	0.045	QC'd by "NCI"
Inactive	4	-0.2251	-0.37	-0.4364	-0.0983	-0.1209	-0.2251	QC'd by "Labotest"
Inactive	4	-0.3242	0.2314	0.0134	-0.2318	-0.0596	-0.3242	QC'd by "NCI"
Inactive	4	-0.0161	0.0153	0.0339	0.0149	0.0696	-0.0161	QC'd by "NCI"
Inactive	4	-0.0083	0.0949	-0.2516	-0.1363	-0.3201	-0.0083	QC'd by "NCI"
Inactive	4	0.1281	-0.379	0.1136	0.0866	-0.0289	0.1281	QC'd by "NCI"
Inactive	4	-0.0989	-0.0902	-0.1041	-0.2289	-0.1987	-0.0989	QC'd by "NCI"
Inactive	4	0.0739	-0.011	0.0186	0.0243	0.0288	0.0739	QC'd by "NCI"
Inactive	4	-0.2028	0.0876	0.015	-0.0122	-0.012	-0.2028	QC'd by "NCI"
Inactive	4	-0.152	-0.0722	-0.0394	0.0826	0.0334	-0.152	QC'd by "Chembridge"
Inactive	4	-0.072	0.1489	-0.0081	0.015	-0.0036	-0.072	QC'd by "NCI"
Inactive	4	-0.1159	-0.1922	0.1195	0.1662	0.2987	-0.1159	QC'd by "NCI"

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: epac2-inhibitor-v2

Protocol: Briefly, three uL of reagents (100 nM EPAC2, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 0.00850 uM	Activity at 0.018 uM	Activity at 0.090 uM	Activity at 0.151 uM	Activity at 0.235 uM	Activity at 0.457 uM	Activity at 0.814 uM	Activity at 1.171 uM	Activity at 2.284 uM	Activity at 4.113 uM	Activity at 5.853 uM	Activity at 11.42 uM	Activity at 20.49 uM	Activity at 29.59 uM	Activity at 56.64 uM	Activity at 111.7 uM	Activity at 238.8 uM	Compound QC
Inactive					3.6272	0.8626	-16.9749	3	4	0 0 0 0 0 0	-11.3522		4.4122				-0.1869			3.8551			-9.0486			-22.4791	-11.3522		QC'd by SigmaAldrich
Inactive					1.21	0.9115	1	26.5	4	0 0 0 0 0 0	3.0879		22.5222				31.9661			22.8496			17.2717			6.5589	3.0879		QC'd by NCI
Inactive					0.3	0.7243	-12.8995	38	4	0 0 0 0 0 0	-10.7496	28.5168				21.9546			5.2096			6.0738			11.3009	-10.7496			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.8029	-15.6993	-1.5	4	0 0 0 0 0 0	-11.416		-1.5504				-1.249			-4.6581			-0.4266			0.4639	-11.416		QC'd by BIOMOL
Inactive					4.9549	0.6678	-24.4602	3.4359	4	0 0 0 0 0 1	-5.4651		2.872				2.434			-38.4104			-25.2406			-9.2436	-5.4651		QC'd by BIOMOL
Inactive					2.4064	0.4215	1	17	4	0 0 0 0 0 0	5.8729		19.3202				14.8828			8.6332			24.907			11.2979	5.8729		QC'd by BIOMOL
Inactive					0.6	0.7078	-8.3138	14.5	4	0 0 0 0 0 0	-10.7777		11.8187				1.9932			1.9062			-11.5115			-0.0866	-10.7777		QC'd by BIOMOL
Inactive					3.99	0.916	12.5	29	4	0 0 0 0 0 0	11.3216		25.3511				10.2782			12.6928			12.0425			15.0596	11.3216		QC'd by BIOMOL
Inactive					4.9549	0.7598	-8.0307	2	4	0 0 0 0 0 0	-6.9632		-1.9133				5.8317			-9.609			-8.7246			-6.018	-6.9632		QC'd by SigmaAldrich
Inactive					0.7	0.6402	-18.8089	-2.3735	4	0 0 0 0 0 0	-14.8407			-3.9662			-6.7181			-0.3112			-9.968			-9.2615	-14.8407		QC'd by Microsource
Inactive					4.9549	0.9739	-11.7501	2	4	0 0 0 0 0 0	-11.6929		3.078				0.2437			2.2683			-12.7084			-10.568	-11.6929		QC'd by Microsource
Inactive					0.5	0.7605	-11.0605	6	4	0 0 0 0 0 0	-14.6337		3.6876				-3.5123			-6.8473			-7.5675			-5.2666	-14.6337		QC'd by BIOMOL
Inactive									4		-7.53	4.7778				-6.7829			-15.1322			-23.649			9.0847	-7.53			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.6409	-3.2949	14	4	0 0 0 0 0 1	12.9818		17.651				4.102			20.6219			2.497			-3.5791	12.9818		QC'd by BIOMOL
Inactive					1.8265	0.7407	-32.7287	-10.9373	4	0 0 0 0 0 0	-28.3802		-13.7631				-19.1044			-5.7811			-12.8137			-32.2739	-28.3802		QC'd by Tocris
Activator	39.8107	46.538	Single point of activity	-4.4	4.4495	0.7454	56.6458	10.1078	3	0 0 0 0 0 1	17.1415		13.5032				25.5832			14.464			6.9538			49.1102	17.1415		QC'd by SigmaAldrich
Inactive					4.9549	0.5359	-17.7206	3.5	4	0 0 0 0 0 0	-16.8505		-6.866				13.1002			-5.4009			12.3928			-11.0619	-16.8505		QC'd by SigmaAldrich
Inactive					4.9549	0.657	1.1082	10.5	4	0 0 0 0 0 1	10.7172		11.3518				5.1253			15.2488			-0.3265			2.2476	10.7172		QC'd by Prestwick Chemical; Inc.
Inactive					0.7	0.842	-14.4407	10.5	4	0 0 0 0 0 0	-8.7006				13.0238			6.2792			7.2892			3.5691			0.9878	-8.7006	QC'd by BIOMOL
Inactive					1.01	0.8718	2.4065	-26.9475	4	0 0 0 0 0 1	-20.1909		-25.9748				-30.373			-20.9376			-21.2882			-7.9946	-20.1909		QC'd by Prestwick Chemical; Inc.

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

来源：824 靶标：N/A

External ID: SPEC478MB

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Fit_CurveClass-Replicate_2
Inactive	4	-0.1115	-0.1251	-0.0765	-0.0664	0.0949	-0.1115		QC'd by "SIGMA"
Inactive	4	-0.0069	-0.1085	0.0261	0.0208	-0.0462		-0.0069	QC'd by "SigmaAldrich"
Inactive	4	-0.172	-0.0309	-0.0124	-0.0718	-0.0262	-0.172		QC'd by "SIGMA"
Inactive	4	0.013	0.0073	-0.0173	0.0134	0.0024	0.013		QC'd by "SigmaAldrich"
Inactive	4	-0.052	-0.0612	-0.0736	-0.0496	-0.0413	-0.052		QC'd by "SigmaAldrich"
Inactive	4	-0.0569	-0.0165	0.1005	0.1139	-0.0959	-0.0569		QC'd by "SigmaAldrich"
Inactive	4	-0.0353	-0.0623	-0.0467	0.0096	0.0134	-0.0353		QC'd by "SIGMA"
Inactive	4	0.2282	0.0098	0.0152	0.0163	-0.0233	0.2282		QC'd by "Alfa Aesar"
Inactive	4	-0.1287	-0.0353	-0.0866	-0.012	-0.0014	-0.1287		QC'd by "SIGMA"
Inactive	4	-0.0565	-0.1141	-0.0255	-0.009	-0.0415	-0.0565		QC'd by "SIGMA"	Inactive	4
Inactive	4	-0.1244	-0.1158	-0.0769	-0.0272	-0.0887	-0.1244		QC'd by "SIGMA"
Inactive	4	-0.1459	-0.077	-0.0696	-0.0992	-0.1072	-0.1459		QC'd by "SIGMA"
Inactive	4	-0.0112	-0.1212	0.0729	-0.0657	-0.1082	-0.0112		QC'd by "SIGMA"
Inactive	4	-0.0758	-0.1319	-0.0931	-0.0564	-0.0431	-0.0758		QC'd by "SIGMA"
Inactive	4	-0.0061	-0.0301	-0.0049	-0.0052	-0.0205	-0.0061		QC'd by "SigmaAldrich"
Inactive	4	0.0663	0.002	0.1992	-0.0417	-0.0585	0.0663		QC'd by "SigmaAldrich"
Inactive	4	0.162	0.0128	-0.0595	-0.0493	-0.0503		0.162	QC'd by "Interchem"
Inactive	4	-0.0217	-0.0781	-0.0843	0.0081	0.004	-0.0217		QC'd by "SigmaAldrich"
Inactive	4	0	-0.0307	-1.0E-4	-0.0089	-0.0358		0	QC'd by "SigmaAldrich"
Inactive	4	-0.0299	0.0039	-0.0365	0.0192	-0.0786	-0.0299		QC'd by "SigmaAldrich"

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 3A

External ID: CHEMBL5291824

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1899
ChEMBL Target Name: Serotonin 3a (5-HT3a) 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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.1	AC50	=	2100	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC478CR

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.034 uM-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.7712	0.0593		0.0635		-0.0984		-0.218		-0.7712		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.2848	0.4595		0.1377		0.2399		0.4592		0.2848		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1091	0.0872		0.002		-0.128		-0.0104		0.1091		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3569	0.4436		0.3079		0.1492		0.3814		0.3569		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4718	-0.2159		0.1141		-0.2538		-0.4782		-0.4718		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.7519	-0.0052		-0.0382		-0.3499		-0.5531		-0.7519		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.3026		-0.176		-0.2919		-0.2217		-0.1667		-0.3026	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.0026		0.1034		0.0142		0.2037		0.2152		0.0026	QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.309	-0.5461		0.3903		-0.3625		-0.0293		-0.309		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1015	-0.2398		0.0898		0.4103		0.3793		0.1015		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.0265		0.1918		0.1501		-0.0735		0.0724		-0.0265	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3519	-0.5417		0.137		0.2074		0.3787		0.3519		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1114	0.0749		0.3208		0.356		0.4804		0.1114		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4532	0.0227		-0.0204		-0.4367		-0.3391		-0.4532		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4937	-0.7632		-0.0181		-0.4913		-0.1598		-0.4937		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.2868		-0.3361		-0.3349		-0.465		-0.3474		-0.2868	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3388	0.0391		0.1458		0.5618		0.0817		0.3388		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.5747	-0.5585		0.0242		0.3626		0.5735		0.5747		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.3048	-0.2054		-0.3202		-0.3697		-0.1434		-0.3048		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.2721	0.2542		0.1392		-0.3556		-0.4304		-0.2721		QC'd by "Prestwick Chemical; Inc."

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 2C

External ID: CHEMBL5291823

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL225
ChEMBL Target Name: Serotonin 2c (5-HT2c) 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	Activity Comment
6.8	AC50	=	6800	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.4	AC50	=	5400	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC478CG

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0029	-0.0082	-0.0026	0.1399	0.0699	-0.0029		QC'd by "SIGMA"
Inactive	4	-0.1009	0.004	-0.1385	-0.0552	0.0167	-0.1009		QC'd by "ChromaDex"
Inactive	4	-0.0027	0.0469	0.0106	-0.0323	-0.0264	-0.0027		QC'd by "SIGMA"
Inactive	4	0.068	0.0452	0.0093	0.1349	-0.0565	0.068		QC'd by "SigmaAldrich"
Inactive	4	-0.0102	0.0083	0.0497	-0.0368	-0.1188	-0.0102		QC'd by "Sensient"
Inactive	4	0.1611	0.0126	0.0217	-0.0656	0.1058	0.1611		QC'd by "Pfaltz-Bauer"
Inactive	4	0.0186	0.0082	0.0242	-0.1125	0.176	0.0186		QC'd by "SigmaAldrich"
Inactive	4	0.0141	-0.0188	-0.0303	0.0021	0.0984		0.0141	QC'd by "SigmaAldrich"
Inactive	4	-0.0696	0.0137	-0.0094	-0.0575	-0.0122	-0.0696		QC'd by "SigmaAldrich"
Inactive	4	-0.0879	-0.0067	0.1326	-0.0156	-0.0041	-0.0879		QC'd by "SigmaAldrich"
Inactive	4	0.0162	-0.0159	-0.0079	-0.0181	0.0871		0.0162	QC'd by "SigmaAldrich"
Inactive	4	0.0293	0.0807	-0.0391	-0.1788	-0.0916	0.0293		QC'd by "SIGMA"
Inactive	4	-0.0528	-0.0224	-0.0843	0.0049	-0.0082	-0.0528		QC'd by "SIGMA"
Inactive	4	0.1152	0.0524	0.1778	-0.0592	-0.0556	0.1152		QC'd by "SIGMA"
Inactive	4	-0.0324	0.0421	0.0143	0.0178	0.0302	-0.0324		QC'd by "SIGMA"
Inactive	4	-0.1527	-0.0095	-0.1287	-0.0855	-0.0912	-0.1527		QC'd by "SIGMA"
Inactive	4	0.156	0.0209	-0.0019	0.01	0.0066	0.156		QC'd by "SIGMA"
Inactive	4	0.0052	-0.0017	0.0141	-0.0719	6.0E-4	0.0052		QC'd by "SIGMA"
Inactive	4	-0.0288	-0.0779	-0.0066	-0.0587	-0.0039	-0.0288		QC'd by "SIGMA"
Inactive	4	-0.0014	-0.0847	0.0444	-0.017	-0.0041	-0.0014		QC'd by "SigmaAldrich"

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: HERG01

Protocol: NCGC Assay Protocol Summary:

HERG assay (FluxORTM thallium flux assay) was initially developed by Invitrogen/Molecular Probes, and then miniaturized into 1536-well plate in a homogeneous format by NCGC. This assay measures the activity of potassium channel using thallium dye (FluxOR) flux as surrogate measurement for potassium into the cells with a FDSS-7000 kinetic plate reader (Hamamatsu Corp., Hamamatsu City, Japan). The hERG ion channel is transduced into mammalian cells (U2OS) using a baculovirus (Bacmam) construct harboring the hERG K+ ion channel. So far we screened LOPAC1280 library (Sigma), the NTP collection of 1408 compounds, and the NCGC Pharmaceutical Collection (NPC), in which many well defined HERG blockers are present. The rank order potencies of many of these compounds are similar to that of other HERG assays (membrane potential, Rb+ flux, patch clamp, etc). This quick and homogeneous assay is also found to be sensitive, specific, and robust.

Using the FluxORTM thallium flux assay, the activity of potassium channel using thallium dye (FluxOR) flux as surrogate measurement for potassium into the cells was measured in the U2OS cell line transduced with hERG K+ ion channel using a baculovirus (Bacmam) using Opti-MEM medium (Invitrogen) containing 2% fetal calf serum (FCS, HyCone) following loading buffer addition, compound treatment for around 10 minutes and finally adding stimulation buffer. The assay was performed in black clear Kalypsys 1536-well plates. In the screen, Astemizole was used as positive controls. Library compounds were measured for their ability to cause hERG channel blockage in the cell line, as reflected by a decrease in fluorescence intensity, in a concentration-dependent manner. Data were normalized to the controls for basal activity (DMSO only) and 100% inhibition (5uM Astemizole). AC50 values were determined from concentration-response data modeled with the standard Hill equation.

qHTS protocol for hERG-U2OS cellular assay

[Step] [Parameter] [Value] [Description]

1. Day 1: Replace medium in 70-80% confluent T225 flask with 2.5 mL of hERG-BacMam virus plus 12.5 mL of phosphate buffered saline (PBS) (corresponding roughly to a multiplicity of infection ratio of 100 virus particles/cell)
2. Incubation: 4 hrs @ room Temperature in Dark
3. Reagent; Remove virus; wash once with 25 ml DPBS
4. Reagent; 35 ml culture medium
5. Incubation; 37oC overnight
6. Day2: Reagent; 3 uL; 2000 U2OS cells/well
7. Time; 4 hr; 37oC incubation
8. Loading buffer; 1 uL; 0.7X;
9. Incubation: 1hr @ RT in Dark.
10. Compounds; 23 nL; 0.59 nM to 92 uM
11. Controls; 23 nL; Astemizole 1.4 nM to 92 uM
12. Time; 10min; 37oC incubation
13. Read fluorescence Intensity on FDSS for 10 Sec with 1 sec interval
14. Reagent; 1 uL; stimulation buffer
15. Read fluorescence Intensity on FDSS for 2 min with 1 sec interval
16. Detection; Fluorescence Intensity; FDSS

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006116734 uM	Activity at 0.00133 uM	Activity at 0.00297 uM	Activity at 0.00673 uM	Activity at 0.015 uM	Activity at 0.033 uM	Activity at 0.075 uM	Activity at 0.167 uM	Activity at 0.369 uM	Activity at 0.836 uM	Activity at 1.842 uM	Activity at 4.179 uM	Activity at 9.216 uM	Activity at 20.61 uM	Activity at 46.08 uM	Activity at 92.17 uM	Compound QC
Inactive			0			4.095	0.5622	-0.5	-17.4055	4	1 0 0 0 0 0 1 0 0 0 0 0 0 0	4.0358	-8.1088		-16.5879		-0.7265	-5.6584	4.373	0.1327	-9.7032	0.3685	4.1527	-0.141	-3.5272	-0.9713	-9.3203	4.0358	QC'd by NIEHS/NTP
Activator	15.8489	52.3975	0	Single point of activity	-4.8	0.4	0.5108	48.9806	-3.4169	3	0 0 0 0 0 1 0 0 0 0 0 1 0 1 0	38.0621	2.0116	-8.9739	-7.0623	0	-7.0944	-39.2396	0	18.7338	25.7808	0	0	-59.5394	11.6237	48.2153	38.0621		QC'd by NIEHS
Inactive			0							4		-1.0832	-10.8974		1.0031		-11.058	-11.888	3.6568	0.9182	5.3174	0.029	-1.4893	2.1711	3.0788	-19.8367	-2.8584	-1.0832	QC'd by NIEHS/NTP
Inactive			0							4		2.4598	2.223		-1.6367		8.778	-0.1138	9.2269	3.4407	11.6742	-2.1465	11.8823	-1.8078	-2.083	3.7825	4.4909	2.4598	QC'd by NIEHS
Inactive			0			1.8579	0.4575	4.5	-21.0899	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	12.886	-15.9083		0.1018		0.3771	-0.0246	7.9993	-3.797	13.0973	11.6372	8.3022	-2.6663	9.3202	-2.3421	-0.2854	12.886	QC'd by NIEHS/NTP
Inactive			0			4.9549	0.5492	-6.7707	1.5	4	0 0 0 0 0 0 0 0 0 0 1 0 0 1	1.3669	-1.0856		-0.7765		1.1242	1.7058	0.7901	-1.9869	6.0901	5.2659	3.2331	-7.9279	-28.3694	-1.3017	-10.2255	1.3669	QC'd by NIEHS/NTP
Inactive			0							4		-5.5826	-4.0359		-4.4476		-11.3473	-11.9097	-1.5507	-10.1535	-3.3626	1.3234	-0.4426	-13.9824	-5.2512	-18.0387	-15.3022	-5.5826	QC'd by NIEHS/NTP
Inhibitor	39.8107	51.9004	20	Partial curve; partial efficacy	-4.4	3.99	0.9828	-50.1381	1.7623	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-49.4594	3.1993		-0.0269		2.7134	-1.9807	5.2946	0.2133	-0.1387	-0.2625	2.4708	0.1777	2.5372	0.4925	-30.4729	-49.4594	QC'd by NIEHS/NTP
Inactive			0			2.3332	0.6977	-10.8456	1	4	0 0 0 0 0 0 1 0 0 0 0 1 0 1	-1.1266	-1.4611		1.2528		-0.0369	0.0295	5.5889	-3.0357	6.7506	4.5747	-1.4797	-0.1821	-9.6414	-1.4402	-9.8713	-1.1266	QC'd by NIEHS/NTP
Inactive			0							4		14.6008	0.5397		-1.6708		-0.413	0.9694	7.4259	-2.2585	5.0869	7.9351	-2.4752	-5.636	5.3996	1.849	-2.4871	14.6008	QC'd by NIEHS/NTP
Inactive			0			0.7	0.5791	-8.9231	4	4	0 0 0 0 0 0 1 0 0 0 0 0 0 1	2.8063	3.5153		5.1938		1.4116	6.3363	4.61	2.7429	12.4401	6.0481	-0.1411	0.3707	-1.4781	2.4968	-5.7693	2.8063	QC'd by NIEHS/NTP
Inactive			0							4		-17.8369	-10.5115		-2.5586		-8.8158	-26.0957	-0.4819	-9.7892	-2.0149	0.2733	2.7166	-17.2183	-0.4759	1.0932	-12.7028	-17.8369	QC'd by NIEHS/NTP
Inactive			0			4.9549	0.4427	-9.7222	-1.5	4	1 0 1 0 0 0 0 0 0 0 0 0 0 0	-13.1018	-5.5392		0.0068		7.7337	0.4588	4.0455	-12.3759	-6.5724	0.9218	1.9145	-11.3469	-7.6261	-8.5179	-8.6226	-13.1018	QC'd by NIEHS/NTP
Inactive			0			3.132	0.7434	-16.0784	1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 1	3.9965	3.3921		-1.1556		1.9715	2.0177	3.8894	-2.609	2.8757	2.7238	4.1025	-3.5446	2.1635	-3.6983	-12.982	3.9965	QC'd by NIEHS/NTP
Inactive			0							4		7.5372	4.3881		-20.2011		5.5178	-1.3758	2.0045	-1.4401	4.9593	-2.1122	1.3726	-3.0011	-3.0677	1.1883	2.1817	7.5372	QC'd by NIEHS/NTP
Inactive			0							4		11.4525	0.2692		-0.1403		-0.3748	-11.7489	2.8347	-5.0546	16.8984	0.05	13.829	-3.6094	-0.5197	8.0326	-1.5476	11.4525	QC'd by NIEHS/NTP
Inactive			0							4		9.9936	1.7139		7.1691		6.3352	-0.3432	9.148	-5.8673	-1.5641	12.611	1.8237	8.2616	-0.6654	1.7363	2.6319	9.9936	QC'd by NIEHS/NTP
Inactive			0							4		10.234	0.5252		1.3877		-1.9626	-0.942	5.6494	-0.2769	11.7052	8.376	6.8657	-0.149	-0.1944	2.6788	-6.4192	10.234	QC'd by NIEHS/NTP
Activator	22.3872	33.8938	0	Complete curve; partial efficacy; poor fit	-4.65	2.2526	0.7151	33.9963	0.1025	1.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	25.5224	0.4272		-0.9219		-0.128	-2.1061	8.1765	-1.5863	-10.2265	12.1648	6.8628	-0.3193	-6.5155	17.6087	32.2689	25.5224	QC'd by NIEHS/NTP
Inactive			0							4		9.9848	5.5826		0.0396		-1.5504	-1.3004	3.295	3.9882	12.2742	8.0646	9.1192	2.03	1.2922	7.4225	-2.9974	9.9848	QC'd by NIEHS/NTP

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

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

External ID: PolK100

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

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

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

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-11.52	%	Outside typical range
Inhibition	=	5.09	%
Inhibition	=	-1.71	%
Inhibition	=	3.69	%
Inhibition	=	22.47	%
Inhibition	=	8.51	%
Inhibition	=	-6.86	%
Inhibition	=	-6.18	%
Inhibition	=	-2.07	%
Inhibition	=	3.91	%
Inhibition	=	-5.9	%
Inhibition	=	-2.45	%
Inhibition	=	-5.55	%
Inhibition	=	6.31	%
Inhibition	=	-1.08	%
Inhibition	=	12.7	%
Inhibition	=	0.37	%
Inhibition	=	8.88	%
Inhibition	=	11.63	%
Inhibition	=	-1.96	%

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

来源：824 靶标：N/A

External ID: SPEC167CB

Protocol: Tox21 Assay Protocol Summary:

2,000 HEK293 cells in 5 uL of culture medium containing 10% dialyzed FBS per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (Thermo Scientific). The assay plates were incubated for 4-5 hr at 37C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys, San Diego, CA). After the assay plates were incubated overnight at 37C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.00765 uM-Replicate_1	Activity at 0.034 uM-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.199 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0993			-0.0315		-0.0456	-0.0314	-0.0445		-0.0993	QC'd by "SIGMA"
Inactive	4	-0.0413			-0.33		0.9732	-0.1408	-0.2626	-0.0413		QC'd by "SIGMA"
Inactive	4	3.0E-4			-0.0951		-0.0908	-0.0608	-0.0102	3.0E-4		QC'd by "SIGMA"
Inactive	4	0.0036			2.0E-4		-0.1154	-0.1852	-0.0258		0.0036	QC'd by "SIGMA"
Inactive	4	-0.0841			0.0292		0.0072	-0.0606	-0.0747	-0.0841		QC'd by "SIGMA"
Inactive	4	-0.0562			-0.0219		0.0027	-0.0792	-0.1435		-0.0562	QC'd by "SIGMA"
Inactive	4	-0.0228			-0.2225		-0.1723	8.0E-4	-0.2899		-0.0228	QC'd by "SIGMA"
Inactive	4	-0.1091			0.0012		-0.0968	-0.007	-0.2223		-0.1091	QC'd by "SIGMA"
Inactive	4	-0.0389			0.0704		0.0162	-0.0035	-0.0387	-0.0389		QC'd by "SIGMA"
Inactive	4	0.0777			-0.1888		-0.0421	-0.0179	-0.1307		0.0777	QC'd by "SIGMA"
Inactive	4	-0.1076			-0.1771		-0.0039	-0.0416	0.0041	-0.1076		QC'd by "SIGMA"
Inactive	4	-0.0441	-0.0534	0.0039		-0.0433	-0.1015	-0.0441				QC'd by "TCI"
Inactive	4	-0.4225			0.1847		0.0082	-0.0822	-0.0703		-0.4225	QC'd by "SIGMA"
Inactive	4	0.063			0.0914		-0.0042	0.0899	-0.0443	0.063		QC'd by "SIGMA"
Inactive	4	0.2137			0.1729		0.026	0.2331	0.1053		0.2137	QC'd by "SIGMA"
Inactive	4	-0.0274			-0.0192		0.1209	0.0409	0.0156		-0.0274	QC'd by "SIGMA"
Inactive	4	0.0634			-0.0148		0.072	0.0803	0.0856		0.0634	QC'd by "SIGMA"
Inactive	4	0.0335			-0.0499		0.1012	-0.0017	0.2631		0.0335	QC'd by "SIGMA"
Inactive	4	-0.0334			-0.0211		-0.0049	-0.0331	0.19	-0.0334		QC'd by "SIGMA"
Inactive	4	0.1592		0.0147		0.1191	0.1019	0.1268	0.1592			QC'd by "SIGMA"

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 2B

External ID: CHEMBL5291819

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1833
ChEMBL Target Name: Serotonin 2b (5-HT2b) 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：824 靶标：N/A

External ID: SPEC167CR

Protocol: Tox21 Assay Protocol Summary:

2,000 HEK293 cells in 5 uL of culture medium containing 10% dialyzed FBS per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (Thermo Scientific). The assay plates were incubated for 4-5 hr at 37C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys, San Diego, CA). After the assay plates were incubated overnight at 37C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.1742	-0.0105	-0.0707	-0.708	-0.8608	-0.1742	QC'd by "NCI"
Inactive	4	-0.1595	0.087	-0.0389	-0.0424	-0.0089	-0.1595	QC'd by "NCI"
Inactive	4	0.1715	0.5623	0.259	0.0662	0.0324	0.1715	QC'd by "NCI"
Inactive	4	0.0406	0.1038	-4.0E-4	0.0894	0.1264	0.0406	QC'd by "SigmaAldrich"
Inactive	4	0.439	-0.1165	-0.237	0.5374	0.065	0.439	QC'd by "NCI"
Inactive	4	-0.1787	-0.0681	-0.0763	-0.0588	0.0674	-0.1787	QC'd by "NCI"
Inactive	4	-0.2688	0.0302	0.2349	-0.1201	-0.1287	-0.2688	QC'd by "NCI"
Inactive	4	-0.1086	-0.2195	-0.0573	-0.1466	0.1358	-0.1086	QC'd by "NCI"
Inactive	4	-0.1833	-0.03	-0.0379	-0.4701	-0.1431	-0.1833	QC'd by "NCI"
Inactive	4	-0.9523	-1.1611	-0.9118	-1.0013	-1.0781	-0.9523	QC'd by "Labotest"
Inactive	4	-0.2307	-0.1068	0.4032	-0.0433	-0.0679	-0.2307	QC'd by "NCI"
Inactive	4	0.0617	0.3039	0.1775	-0.0051	0.0857	0.0617	QC'd by "NCI"
Inactive	4	-0.135	0.1614	-0.083	-0.1721	-0.0432	-0.135	QC'd by "NCI"
Inactive	4	0.2214	-0.6929	-0.1165	0.0685	-0.0556	0.2214	QC'd by "NCI"
Inactive	4	-0.2027	-0.0529	0.0564	-0.9701	-0.3154	-0.2027	QC'd by "NCI"
Inactive	4	0.0699	0.0444	-0.0381	0.0376	0.1996	0.0699	QC'd by "NCI"
Inactive	4	0.0459	-0.0455	0.1293	0.1198	0.0285	0.0459	QC'd by "NCI"
Inactive	4	-0.0306	-0.0309	-0.0143	0.0294	0.0175	-0.0306	QC'd by "Chembridge"
Inactive	4	-0.0268	0.2362	0.2368	-0.0791	-0.0097	-0.0268	QC'd by "NCI"
Inactive	4	0.0114	-0.9843	-0.7454	-0.1359	0.2103	0.0114	QC'd by "NCI"

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 2B

External ID: CHEMBL5291821

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1833
ChEMBL Target Name: Serotonin 2b (5-HT2b) 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.03	AC50	=	30	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5	AC50	=	5000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2	AC50	=	2000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
16	AC50	=	16000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
23.0651	AC50	=	23065.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
23.0001	AC50	=	23000.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
20	AC50	=	20000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.6	AC50	=	5600	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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: CHEMBL5291816

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：HEK293

External ID: CHEMBL4296191

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 2A

External ID: CHEMBL5291817

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.07	AC50	=	70	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	=	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.8	AC50	=	2800	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
17.9999	AC50	=	17999.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.9	AC50	=	900	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Acinetobacter baumannii

External ID: CHEMBL4296188

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：Pseudomonas aeruginosa

External ID: CHEMBL4296187

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：Cryptococcus neoformans

External ID: CHEMBL4296190

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL5291813

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL214
ChEMBL Target Name: Serotonin 1a (5-HT1a) 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.4	AC50	=	4400	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Candida albicans

External ID: CHEMBL4296189

Protocol: N/A

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

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

Data Source: CO-ADD Antimicrobial Screening

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

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

来源：824 靶标：

External ID: GRA481

Protocol: Tox21 Assay Protocol Summary:

The GR-bla HeLa cells were dispensed at 1500 cells/6 ul/well in 1536-well black wall/clear bottom plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 4 hours, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pintool station (Kalypsys, San Diego, CA). The plates were incubated at 37 C for 18 hours. After 1 uL of LiveBLAzerTM B/G FRET substrate was added using a Flying Reagent Dispenser (Aurora Discovery, San Diego, CA), the plates were incubated at room temperature for 2 hours, and fluorescence intensity was measured by an Envision plate reader (PerkinElmer, Shelton, CT).

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent activators are ranked higher than compounds that showed apparent inhibition.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	W460-Curve_Description-Replicate_1	W460-Fit_LogAC50-Replicate_1	W460-Fit_HillSlope-Replicate_1	W460-Fit_R2-Replicate_1	W460-Fit_InfiniteActivity-Replicate_1	W460-Fit_ZeroActivity-Replicate_1	W460-Fit_CurveClass-Replicate_1	W460-Excluded_Points-Replicate_1	W460-Max_Response-Replicate_1	W460-Activity at 0.0005064679 uM-Replicate_1	W460-Activity at 0.00101 uM-Replicate_1	W460-Activity at 0.00226 uM-Replicate_1	W460-Activity at 0.00505 uM-Replicate_1	W460-Activity at 0.011 uM-Replicate_1	W460-Activity at 0.025 uM-Replicate_1	W460-Activity at 0.056 uM-Replicate_1	W460-Activity at 0.125 uM-Replicate_1	W460-Activity at 0.280 uM-Replicate_1	W460-Activity at 0.624 uM-Replicate_1	W460-Activity at 1.391 uM-Replicate_1	W460-Activity at 3.095 uM-Replicate_1	W460-Activity at 6.900 uM-Replicate_1	W460-Activity at 29.18 uM-Replicate_1	W460-Activity at 62.39 uM-Replicate_1	Ratio-Activity_Score-Replicate_1	Ratio-Curve_Description-Replicate_1	Ratio-Fit_LogAC50-Replicate_1	Ratio-Fit_HillSlope-Replicate_1	Ratio-Fit_R2-Replicate_1	Ratio-Fit_InfiniteActivity-Replicate_1	Ratio-Fit_ZeroActivity-Replicate_1	Ratio-Fit_CurveClass-Replicate_1	Ratio-Excluded_Points-Replicate_1	Ratio-Max_Response-Replicate_1
Inactive									4		0.7562	-2.0191	-2.8763	-0.9026	-3.551	-0.7809	-0.277	0.3016	-2.0559	7.6695	-0.4571	-0.4785	-0.3067	-3.1931	2.2995	0.7562	10			2.7202	0.5091	-13.2101	0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-2.8015
Inconclusive	2.6832	43.3555			4.9549	0.3369	7	-1.2598	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.1365	1.0101	-0.5652	-4.3951	-0.2458	-3.9615	-0.7225	0.0703	-5.2165	-4.7133	2.5855	-0.8258	0.3981	0.8412	-1.0812	5.1365	10			3.0654	0.4309	11	-0.155	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	10.4779
Inactive					0.931	0.515	-2.2498	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-2.1917	0.0432	-0.9458	2.6619	1.9187	-0.0091	2.654	0.7197	-0.8071	-0.0436	-0.1456	-2.8694	0.2333	-3.1248	-1.627	-2.1917	10							4		0.5349
Cytotoxic	23.9145	64.5958	Partial curve; partial efficacy	-4.7213	3.132	0.9596	-43.4579	0.2745	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-39.362	2.8933	1.8259	1.0907	-0.1463	-0.1059	0.9218	0.0915	0.1913	1.3078	-6.7647	-0.7119	-0.6232	0.4675	-17.992	-39.362	10			0.3	0.5041	-9.1529	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	3.6116
Inactive					0.5	0.455	-21.3157	1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-14.4297	1.0157	-1.752	2.723	2.6984	6.869	-3.7143	0.1981	6.1321	-2.0281	-8.9254	-4.3551	-0.3757	-5.1288	-2.2826	-14.4297	10			0.2	0.4709	11.5	-5.0461	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-2.922
Inconclusive	15.089	48.8669			3.5117	0.4486	6.5	-1.0119	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.5035	1.0706	0.905	-0.2583	0.6993	0.4392	-0.1511	-3.5892	2.2605	-4.5752	-0.4901	0.3402	-2.2626	-5.4266	6.3504	5.5035	10			3.132	0.5006	-12.7279	1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.019
Activator	0.0952	44.7811	Single point of activity	-7.0213	4.9549	0.9715	88.6934	-1.3476	3	0 0 0 0 0 0 0 0 1 1 1 1 1 1 1	-0.2744	-4.7325	0.6189	0.2128	0.8198	0.5686	-0.3528	1.2053	86.9543	-3.9984	-3.1116	-0.3361	-4.4875	-4.0498	-7.4011	-0.2744	0	Single point of activity	-7.0213	4.9549	0.9695	43.878	-0.9031	3	0 0 0 0 0 0 0 0 1 1 1 1 1 1 1	-0.1232
Inactive									4		3.9318	0.3895	-0.2113	0.182	-0.9258	-0.4412	-3.9512	2.1721	-0.1688	-5.0997	-0.1544	2.3995	-4.165	-0.1919	1.8909	3.9318	10							4		-1.6204
Inactive					4.9549	0.4549	-2.1971	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	0.3948	0.2258	-0.3851	3.327	1.6718	-0.065	2.5775	1.6671	-0.0921	0.011	-0.2488	2.0368	-2.0108	-3.4976	-0.229	0.3948	10			3.5117	0.4981	2	-0.3106	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.5444
Inactive					4.9549	0.499	9	0.7795	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	7.1989	0.5648	1.7838	-0.9904	3.5607	4.2105	-1.8504	1.559	-0.7889	-0.5731	1.1345	0.382	1.1458	-0.6344	-0.0556	7.1989	10							4		3.2539
Inconclusive	26.8325	42.1569			3.132	0.6237	-18.228	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-14.8509	-0.4326	1.3737	-0.723	-1.5954	-0.9879	3.3248	-0.2509	2.6333	-1.3551	-3.19	1.6544	5.0812	10.7255	-16.44	-14.8509	0	Complete curve; partial efficacy; poor fit	-5.3213	4.9549	0.9036	16	-1.3976	1.4	0 0 0 0 0 0 0 0 0 0 0 0 0 1 0	14.2731
Inactive					1.331	0.4406	9	-1.3155	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	7.7682	-8.1796	-1.2864	-0.9269	0.0489	-1.102	3.6629	-5.3855	-2.0892	-3.417	3.6352	0.2376	-0.1145	0.3682	4.0252	7.7682	10			4.095	0.6455	12.5	0.0561	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	13.4789
Inactive									4		-1.7766	5.9446	-8.0711	10.9483	-0.6615	0.7628	-0.1942	0.8174	0.424	-0.0497	0.3107	-1.4675	-4.3278	-0.9634	-3.4067	-1.7766	10							4		0.3915
Cytotoxic	30.1065	80.0998	Single point of activity	-4.5713	4.9549	0.9233	-34.1878	-1	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-30.1565	1.4442	-1.4259	0.5602	-0.5727	-1.5149	-1.1531	-1.7711	-0.5991	-1.6507	-0.5856	-0.7334	-2.4262	-6.8854	-0.1814	-30.1565	0	Single point of activity	-4.5713	4.9549	0.964	133.7667	0.4137	3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	123.858
Inactive					4.095	0.6978	-0.5	-7.115	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-0.8355	-7.1792	-4.2685	-1.1475	1.1488	-2.8672	-0.6533	0.9563	-0.5809	-0.6329	0.2857	0.635	1.0765	-3.2022	-0.934	-0.8355	10			4.9549	0.8946	-0.4695	15.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-2.4115
Inactive									4		7.6683	-0.2138	12.7411	-0.9573	2.6817	5.8206	2.7603	1.9502	-1.127	2.6603	-0.154	-4.8489	7.2899	-0.0282	0.2151	7.6683	10			0.7	0.4452	-6.3234	3	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-1.9779
Inactive					4.9549	0.3858	0	-3.3825	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	0.3426	-2.7245	-4.1769	-2.5201	-5.3186	-0.5525	1.2952	-5.152	-6.9854	-0.6802	0.8757	1.2269	0.5227	-3.032	1.1116	0.3426	10							4		-1.3858
Inactive									4		3.5373	-0.4222	-4.6002	-0.5607	-0.0671	-0.4521	1.6949	1.7648	-0.617	0.1086	-4.2139	-4.4119	0.4891	2.0611	-0.4483	3.5373	10							4		-0.2942
Activator	10.6822	83.8947	Single point of activity	-4.9713	3.9295	0.8846	75.0549	-2.7017	3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	0.7587	-0.7027	-0.0356	-2.9874	-6.5873	-2.9523	0.4426	-0.8132	-2.168	-2.9385	-0.9678	-1.866	-0.243	-1.3788	89.3511	0.7587	0	Single point of activity	-4.9713	3.99	0.8882	80.6868	-3.2079	3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	0.0157
Inactive									4		3.2274	-0.4217	-5.3667	4.2879	-0.7611	7.993	-0.6172	-2.9523	0.1204	0.2389	-2.4969	0.367	-2.9414	7.0059	-0.8866	3.2274	10			3.0654	0.6002	16	-1.4558	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	5.6692

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

来源：ChEMBL 靶标：Histamine H2 receptor

External ID: CHEMBL5291810

Protocol: N/A

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

Journal: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1941
ChEMBL Target Name: Histamine H2 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	Activity Comment
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

33159-27-2 靶点实验数据