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

来源：ChEMBL 靶标：HT-22

External ID: CHEMBL4702895

Protocol: N/A

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

Journal: J Nat Prod
Year: 2020
Volume: 83
Issue: 10
First Page: 3149
Last Page: 3155
DOI: 10.1021/acs.jnatprod.0c00756

Target ChEMBL ID: CHEMBL614316
ChEMBL Target Name: HT-22
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
1.9	EC50	=	1900	nM
700	EC50	=	700000	nM	Outside typical range
77.1	EC50	=	77100	nM
100	EC50	>	100000	nM
23.4	EC50	=	23400	nM
6.4	EC50	=	6400	nM
1.5	EC50	=	1500	nM
59.7	EC50	=	59700	nM
86	EC50	=	86000	nM
27.8	EC50	=	27800	nM
100	EC50	>	100000	nM
100	EC50	>	100000	nM
69.3	EC50	=	69300	nM
3.5	EC50	=	3500	nM
1.7	EC50	=	1700	nM
43.6	EC50	=	43600	nM
32.3	EC50	=	32300	nM
100	EC50	>	100000	nM
100	EC50	>	100000	nM
100	EC50	>	100000	nM

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

来源：ChEMBL 靶标：4-aminobutyrate aminotransferase, mitochondrial

External ID: CHEMBL986116

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2008
Volume: 43
Issue: 1
First Page: 166
Last Page: 173
DOI: 10.1016/j.ejmech.2007.03.018

Target ChEMBL ID: CHEMBL2044
ChEMBL Target Name: Gamma-amino-N-butyrate transaminase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
IC50	=	4.1	ug.mL-1

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4321506

Protocol: N/A

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

Journal: J Nat Prod
Year: 2019
Volume: 82
Issue: 5
First Page: 1227
Last Page: 1239
DOI: 10.1021/acs.jnatprod.8b00989

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
8.2	GI50	=	8200	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3864552

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	11.3	%
Inhibition	=	-8.4	%
Inhibition	=	4.1	%
Inhibition	=	-3.4	%
Inhibition	=	4.1	%
Inhibition	=	8.9	%
Inhibition	=	16.8	%
Inhibition	=	29.8	%
Inhibition	=	35.1	%
Inhibition	=	36.8	%
Inhibition	=	17	%
Inhibition	=	35.9	%
Inhibition	=	10.7	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1068155

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 6
First Page: 2337
Last Page: 2345
DOI: 10.1016/j.bmc.2010.01.046

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	11.9	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	=	17.6	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	=	16.3	%
Inhibition	=	23.4	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%
Inhibition	<	8.8	%

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

来源：ChEMBL 靶标：HUVEC

External ID: CHEMBL4321505

Protocol: N/A

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

Journal: J Nat Prod
Year: 2019
Volume: 82
Issue: 5
First Page: 1227
Last Page: 1239
DOI: 10.1021/acs.jnatprod.8b00989

Target ChEMBL ID: CHEMBL613979
ChEMBL Target Name: HUVEC
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3864553

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	4.2	%
Inhibition	=	8.4	%
Inhibition	=	-3.6	%
Inhibition	=	-2.8	%
Inhibition	=	0	%
Inhibition	=	12.8	%
Inhibition	=	84.4	%
Inhibition	=	73.1	%
Inhibition	=	102.7	%
Inhibition	=	69.2	%
Inhibition	=	23.7	%
Inhibition	=	44.5	%
Inhibition	=	18	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2344667

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2013
Volume: 76
Issue: 2
First Page: 186
Last Page: 193
DOI: 10.1021/np300609u

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
25.9	IC50	=	25900	nM
	IC50	>	200	ug.mL-1	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range
38.7	IC50	=	38700	nM
	IC50	>	200	ug.mL-1	Outside typical range
60.6	IC50	=	60600	nM
32.4	IC50	=	32400	nM
28.9	IC50	=	28900	nM
37.2	IC50	=	37200	nM
328	IC50	=	328000	nM	Outside typical range
284	IC50	=	284000	nM	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range
	IC50	>	200	ug.mL-1	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1068154

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 6
First Page: 2337
Last Page: 2345
DOI: 10.1016/j.bmc.2010.01.046

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-8.6	%
Inhibition	=	-21	%	Outside typical range
Inhibition	=	13	%
Inhibition	=	4	%
Inhibition	=	-3.7	%
Inhibition	=	-0.5	%
Inhibition	=	13.6	%
Inhibition	=	-1.6	%
Inhibition	=	11.8	%
Inhibition	=	-2.5	%
Inhibition	=	7.5	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4321504

Protocol: N/A

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

Journal: J Nat Prod
Year: 2019
Volume: 82
Issue: 5
First Page: 1227
Last Page: 1239
DOI: 10.1021/acs.jnatprod.8b00989

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
60	GI50	=	60000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
2.2	GI50	=	2200	nM
100	GI50	>	100000	nM
0.26	GI50	=	260	nM
100	GI50	>	100000	nM
0.035	GI50	=	35	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1068153

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 6
First Page: 2337
Last Page: 2345
DOI: 10.1016/j.bmc.2010.01.046

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-7.7	%
Inhibition	=	-13.6	%	Outside typical range
Inhibition	=	10.2	%
Inhibition	=	-4.9	%
Inhibition	=	-4.7	%
Inhibition	=	-3.2	%
Inhibition	=	5.5	%
Inhibition	=	0.3	%
Inhibition	=	-1.4	%
Inhibition	=	-1.5	%
Inhibition	=	-10.7	%	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1068152

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 6
First Page: 2337
Last Page: 2345
DOI: 10.1016/j.bmc.2010.01.046

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	-8.8	%
Inhibition	=	-8.4	%
Inhibition	=	3	%
Inhibition	=	-4.8	%
Inhibition	=	-4.7	%
Inhibition	=	-4.2	%
Inhibition	=	3.8	%
Inhibition	=	-2.7	%
Inhibition	=	-2	%
Inhibition	=	-2.2	%
Inhibition	=	-5.7	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4193264

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2017
Volume: 80
Issue: 8
First Page: 2224
Last Page: 2231
DOI: 10.1021/acs.jnatprod.7b00085

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
29700	IC50	=	29700000	nM	Outside typical range
38.6	IC50	=	38600	nM
127.8	IC50	=	127800	nM	Outside typical range
33.5	IC50	=	33500	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4193266

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2017
Volume: 80
Issue: 8
First Page: 2224
Last Page: 2231
DOI: 10.1021/acs.jnatprod.7b00085

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL3864561

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	107.4	%
Activity	=	108.1	%
Activity	=	110.8	%
Activity	=	98.9	%
Activity	=	99.2	%
Activity	=	102.7	%
Activity	=	101.1	%
Activity	=	99.9	%
Activity	=	107.5	%
Activity	=	95.2	%
Activity	=	100.9	%
Activity	=	98.9	%
Activity	=	92.9	%

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

来源：ChEMBL 靶标：Perknaster fuscus

External ID: CHEMBL1025918

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1998
Volume: 61
Issue: 1
First Page: 116
Last Page: 118
DOI: 10.1021/np970358h

Target ChEMBL ID: CHEMBL613246
ChEMBL Target Name: Perknaster fuscus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL3864562

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	103.2	%
Activity	=	104.4	%
Activity	=	115.9	%
Activity	=	98.4	%
Activity	=	100	%
Activity	=	108.3	%
Activity	=	42.3	%
Activity	=	99.9	%
Activity	=	31.8	%
Activity	=	88.7	%
Activity	=	85.8	%
Activity	=	98.2	%
Activity	=	85.8	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL875369

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1982
Volume: 25
Issue: 3
First Page: 315
Last Page: 320
DOI: 10.1021/jm00345a016

Standard Type	Standard Relation	Standard Value
pKa	=	9.9
pKa	=	5
pKa	=	7.6
pKa	=	7.1
pKa	=	7.2
pKa	=	10
pKa	=	8.4
pKa	=	9.9
pKa	=	10.3
pKa	=	10.1
pKa	=	9.4
pKa	=	9.7
pKa	=	10.4
pKa	=	10.7
pKa	=	10.1
pKa	=	10.1
pKa	=	10.3
pKa	=	9.4
pKa	=	9.3
pKa	=	9.5

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3864555

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	7.9	%
Inhibition	=	49.7	%
Inhibition	=	-1.9	%
Inhibition	=	35.8	%
Inhibition	=	-3	%
Inhibition	=	67.4	%
Inhibition	=	100	%
Inhibition	=	20.4	%
Inhibition	=	64.2	%
Inhibition	=	96.9	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3429257

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2015
Volume: 25
Issue: 12
First Page: 2570
Last Page: 2573
DOI: 10.1016/j.bmcl.2015.04.033

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
480	IC50	=	480000	nM	Outside typical range
2890	IC50	=	2890000	nM	Outside typical range
89.1	IC50	=	89100	nM
110.6	IC50	=	110600	nM	Outside typical range

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3864556

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	3.5	%
Inhibition	=	96.1	%
Inhibition	=	-3.6	%
Inhibition	=	46.9	%
Inhibition	=	-13.4	%	Outside typical range
Inhibition	=	104.5	%
Inhibition	=	87.7	%
Inhibition	=	38.1	%
Inhibition	=	-3	%
Inhibition	=	94.8	%

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

来源：ChEMBL 靶标：Y79

External ID: CHEMBL4321507

Protocol: N/A

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

Journal: J Nat Prod
Year: 2019
Volume: 82
Issue: 5
First Page: 1227
Last Page: 1239
DOI: 10.1021/acs.jnatprod.8b00989

Target ChEMBL ID: CHEMBL613820
ChEMBL Target Name: Y79
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	GI50	>	100000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
23	GI50	=	23000	nM
100	GI50	>	100000	nM
2.4	GI50	=	2400	nM
100	GI50	>	100000	nM
85	GI50	=	85000	nM
100	GI50	>	100000	nM
100	GI50	>	100000	nM
25	GI50	=	25000	nM
100	GI50	>	100000	nM

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

来源：ChEMBL 靶标：Myeloperoxidase

External ID: CHEMBL3877132

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: ACS Med Chem Lett
Year: 2017
Volume: 8
Issue: 2
First Page: 206
Last Page: 210
DOI: 10.1021/acsmedchemlett.6b00417

Target ChEMBL ID: CHEMBL2439
ChEMBL Target Name: Myeloperoxidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	61	%
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition	=	61	%
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition
Inhibition

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1026709

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1998
Volume: 61
Issue: 1
First Page: 142
Last Page: 144
DOI: 10.1021/np970293i

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	52.1	%
Inhibition	=	11	%
Inhibition	=	38.3	%
Inhibition	=	0	%
Inhibition	=	33.3	%
Inhibition	=	62.8	%
Inhibition	=	100	%
Inhibition	=	37.2	%
Inhibition	=	63.8	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3256050

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 8
First Page: 1071
Last Page: 1081
DOI: 10.1021/jm00218a017

Standard Type	Standard Relation	Standard Value
LogP	=	-0.83
LogP	=	0.64
LogP	=	1.16
LogP	=	1.09
LogP	=	1.3
LogP	=	0.9
LogP	=	1.81
LogP	=	1.46
LogP	=	2
LogP	=	1.34
LogP	=	2.99
LogP	=	2.84
LogP	=	2.27
LogP	=	0.82
LogP	=	1.85
LogP	=	1.56
LogP	=	1.58
LogP	=	2.69
LogP	=	1.48
LogP	=	2.13

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3256053

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 8
First Page: 1071
Last Page: 1081
DOI: 10.1021/jm00218a017

Standard Type	Standard Relation	Standard Value
LogP	=	0.96
LogP	=	1.3
LogP	=	1.64
LogP	=	1.04
LogP	=	1.84
LogP	=	2.16
LogP	=	1.84
LogP	=	2.72
LogP	=	2.8
LogP	=	1.28
LogP	=	2.24
LogP	=	1.56
LogP	=	1.69
LogP	=	2.46
LogP	=	2.61
LogP	=	2.41

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1026707

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1998
Volume: 61
Issue: 1
First Page: 142
Last Page: 144
DOI: 10.1021/np970293i

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	36.7	%
Inhibition	=	39.8	%
Inhibition	=	35.4	%
Inhibition	=	62.9	%
Inhibition	=	43.8	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	14.5	%
Inhibition	=	48.9	%

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1026708

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1998
Volume: 61
Issue: 1
First Page: 142
Last Page: 144
DOI: 10.1021/np970293i

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	100	%
Inhibition	=	5.4	%
Inhibition	=	46.8	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	26.2	%
Inhibition	=	100	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4423635

Protocol: N/A

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

Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 3
First Page: 1657
Last Page: 1668
DOI: 10.1021/acs.jmedchem.8b01994

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
125.6	IC50	=	125600	nM	Outside typical range
0.41	IC50	=	410	nM
0.46	IC50	=	460	nM
150	IC50	>	150000	nM	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4423636

Protocol: N/A

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

Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 3
First Page: 1657
Last Page: 1668
DOI: 10.1021/acs.jmedchem.8b01994

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
150	IC50	>	150000	nM	Outside typical range
11.83	IC50	=	11830	nM
0.62	IC50	=	620	nM
150	IC50	>	150000	nM	Outside typical range

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1026706

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1998
Volume: 61
Issue: 1
First Page: 142
Last Page: 144
DOI: 10.1021/np970293i

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	71.1	%
Inhibition	=	23.6	%
Inhibition	=	76.3	%
Inhibition	=	56	%
Inhibition	=	48.9	%
Inhibition	=	77.3	%
Inhibition	=	86.9	%
Inhibition	=	57.7	%
Inhibition	=	32.3	%

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：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：ChEMBL 靶标：Polyphenol oxidase 2

External ID: CHEMBL1012869

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2008
Volume: 18
Issue: 24
First Page: 6490
Last Page: 6493
DOI: 10.1016/j.bmcl.2008.10.056

Target ChEMBL ID: CHEMBL3318
ChEMBL Target Name: Tyrosinase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Inhibition	=	15	%
Inhibition	=	22	%
Inhibition	=	10	%
Activity				Not Active
Activity				Not Active
Inhibition	=	30	%

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

来源：ChEMBL 靶标：RAW264.7

External ID: CHEMBL4812826

Protocol: N/A

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

Journal: J Nat Prod
Year: 2021
Volume: 84
Issue: 5.0
First Page: 1598
Last Page: 1606
DOI: 10.1021/acs.jnatprod.1c00146

Target ChEMBL ID: CHEMBL612557
ChEMBL Target Name: RAW264.7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
35.5	IC50	=	35500	nM
21.6	IC50	=	21600	nM
50	IC50	>	50000	nM
34.2	IC50	=	34200	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
7.3	IC50	=	7300	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM

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

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

External ID: PolI100

Protocol: Three microliters of reagents (buffer in column 3 and 4 as negative control and 10 nM Pol iota in columns 1, 2, and 5-48) will be dispensed into 1,536-well black solid-bottomed plate. Compounds (23 nL) will be transferred via Kalypsys pin tool equipped with 1536-pin array. The plates will then be incubated for 15 min at room temperature, and 1 muL substrate (50 nM final concentration) will be 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	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.447 uM	Activity at 2.333 uM	Activity at 11.29 uM	Activity at 58.90 uM	Activity at 114.8 uM	Compound QC
Activator	100	38.2868	Single point of activity	-4	4.9549	0.9173	40	1.7132	3	0 0 0 0 0	30.0132	5.2309	2.1349	2.7977	-1.489	30.0132	QC'd by "Asinex Ltd."
Activator	100	54.6995	Single point of activity	-4	4.9549	0.9067	56.2988	1.5993	3	0 0 0 0 0	42.8693	6.5044	4.3471	-0.522	-3.4058	42.8693	QC'd by "Asinex Ltd."
Inactive									4	0 0 0 0 0	-17.2476	21.6169	12.7311	22.8702	20.8427	-17.2476	QC'd by "Asinex Ltd."
Activator	100	74.7794	Single point of activity	-4	4.9549	0.9041	76.0108	1.2314	3	0 0 0 0 0	57.8804	6.7166	3.0104	3.7559	-6.8905	57.8804	QC'd by "Asinex Ltd."
Activator	100	53.1278	Single point of activity	-4	4.9549	0.9205	64.5427	11.4149	3	0 0 0 0 0	51.5124	12.0687	10.6696	16.4441	7.3638	51.5124	QC'd by "Asinex Ltd."
Activator	89.1251	88.3489	Single point of activity	-4.05	4.9549	0.8504	83.4345	-4.9144	3	0 0 0 0 0	66.09	-2.4773	2.699	3.4126	-18.2031	66.09	QC'd by "Asinex Ltd."
Inactive									4	0 0 0 0 0	28.3132	7.6044	7.1621	1.8797	-18.6884	28.3132	QC'd by "Asinex Ltd."
Inactive									4	0 0 0	-12.1963	15.5341	6.1257			-12.1963	QC'd by "Asinex Ltd."
Activator	70.7946	131.9739	Single point of activity	-4.15	4.9549	0.9814	124.2791	-7.6948	3	0 0 0 0	113.1868	-14.9551	3.8059	-12.5697		113.1868	QC'd by "Asinex Ltd."
Activator	50.1187	98.8583	Partial curve; high efficacy; poor fit	-4.3	2.8473	0.9993	127.1199	28.2616	2.3	0 0 0	118.3612	29.7145	27.0534			118.3612	QC'd by "Asinex Ltd."
Activator	89.1251	52.8332	Single point of activity	-4.05	4.9549	0.8839	46.5982	-6.2351	3	0 0 0 0 0	35.9582	-5.7785	0.0051	-3.002	-11.6645	35.9582	QC'd by "Asinex Ltd."
Activator	44.6684	58.1237	Single point of activity	-4.35	3.132	1	63.6237	5.5	3	0 0 0	60.693	5.2497	5.4646			60.693	QC'd by "Asinex Ltd."
Activator	100	32	Partial curve; partial efficacy; poor fit	-4	4.9549	0.7933	42	10	2.4	0 0 0 0 0	31.927	6.4109	17.9669	11.7318	10.1379	31.927	QC'd by "Asinex Ltd."
Activator	70.7946	52.3872	Partial curve; partial efficacy; poor fit	-4.15	3.132	0.9366	88.8106	36.4234	2.4	0 0 0	79.2341	43.0009	30.195			79.2341	QC'd by "Asinex Ltd."
Inactive									4	0 0 0 0 0	10.1042	-2.0932	-3.6864	-11.1533	-2.2306	10.1042	QC'd by "Asinex Ltd."
Activator	35.4813	94.2201	Single point of activity	-4.45	1.7137	1	103.2201	9	3	1 0 0	91.9965	33.4991	9.8887			91.9965	QC'd by "Asinex Ltd."
Activator	89.1251	188.8272	Single point of activity	-4.05	4.9549	0.9819	184.3761	-4.4511	3	0 0 0 0 0	142.9272	-4.9415	0.8751	3.841	0.2429	142.9272	QC'd by "Asinex Ltd."
Inactive									4	0 0 0 0 0	15.1304	-16.5373	-21.4322	-21.4132	-27.9881	15.1304	QC'd by "Asinex Ltd."
Activator	89.1251	54.5907	Single point of activity	-4.05	4.9549	0.8982	43.8763	-10.7143	3	0 0 0 0 0	34.3843	-5.7785	-4.8931	-14.2749	-14.7248	34.3843	QC'd by "Asinex Ltd."
Activator	56.2341	79.3018	Partial curve; high efficacy; poor fit	-4.25	3.132	0.9915	106.1029	26.8011	2.3	0 0 0	98.2435	30.6599	23.0391			98.2435	QC'd by "Asinex Ltd."

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：ChEMBL 靶标：Polyphenol oxidase 2

External ID: CHEMBL1012868

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2008
Volume: 18
Issue: 24
First Page: 6490
Last Page: 6493
DOI: 10.1016/j.bmcl.2008.10.056

Target ChEMBL ID: CHEMBL3318
ChEMBL Target Name: Tyrosinase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
7300	IC50	=	7300000	nM	Outside typical range
3000	IC50	>	3000000	nM	Outside typical range
3000	IC50	>	3000000	nM	Outside typical range
52	IC50	=	52000	nM
940	IC50	=	940000	nM	Outside typical range

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：ChEMBL 靶标：N/A

External ID: CHEMBL891104

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2007
Volume: 15
Issue: 5
First Page: 2006
Last Page: 2015
DOI: 10.1016/j.bmc.2006.12.038

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
39810700	IC50	=	3.981071705535E10	nM	Outside typical range
5750	IC50	=	5750000	nM	Outside typical range
173780000	IC50	=	1.7378008287494E11	nM	Outside typical range
3120	IC50	=	3120000	nM	Outside typical range
323594000	IC50	=	3.2359365692963E11	nM	Outside typical range
50500	IC50	=	50500000	nM	Outside typical range
19952600	IC50	=	1.995262314969E10	nM	Outside typical range
14200	IC50	=	14200000	nM	Outside typical range
70794600	IC50	=	7.079457843841E10	nM	Outside typical range
16250	IC50	=	16250000	nM	Outside typical range
61659500	IC50	=	6.165950018615E10	nM	Outside typical range
5900	IC50	=	5900000	nM	Outside typical range
169824000	IC50	=	1.6982436524617E11	nM	Outside typical range
5550	IC50	=	5550000	nM	Outside typical range
181970000	IC50	=	181970085861	nM	Outside typical range
42880	IC50	=	42880000	nM	Outside typical range
23442300	IC50	=	2.34422881532E10	nM	Outside typical range
13300	IC50	=	13300000	nM	Outside typical range
75857800	IC50	=	7.585775750292E10	nM	Outside typical range
29500	IC50	=	29500000	nM	Outside typical range

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：Mycobacterium tuberculosis

External ID: CHEMBL1000920

Protocol: N/A

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

Journal: J. Nat. Prod.
Year: 2005
Volume: 68
Issue: 9
First Page: 1318
Last Page: 1323
DOI: 10.1021/np0580210

Target ChEMBL ID: CHEMBL360
ChEMBL Target Name: Mycobacterium tuberculosis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
649.35	MIC	=	649350	nM
62.5	MIC	=	62500	nM
239.29	MIC	=	239290	nM
137.26	MIC	=	137260	nM
40.07	MIC	=	40070	nM
117.37	MIC	=	117370	nM
22.48	MIC	=	22480	nM
322.58	MIC	=	322580	nM
0.24	MIC	=	240	nM

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL1017438

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1994
Volume: 57
Issue: 10
First Page: 1455
Last Page: 1457
DOI: 10.1021/np50112a019

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

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

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: SMAD3201

Protocol: Suspensions of trypsinized HEPG2 CAGA-GFP cells were dispensed into white, tissue culture-treated, solid 1536-well plates at 5uL/well (1000 cells/well final concentration) in DMEM medium supplemented with 1% FBS. Plates were incubated at 37 degrees C for 2 hours, after which 23 nL of compounds or DMSO were delivered to each well using a pin tool. One uL of recombinant TGF-beta in DMEM (1% FBS) was then dispensed (500 pg/mL final concentration), and plates were incubated at 37 degrees C for 18 hours. Two uL of CellTiter Glo (Promega), a luminescence-based viability reagent, was dispensed, followed by a 10 minute room temperature incubation. The plates were then measured on a PerkinElmer ViewLux plate reader for luminescence (clear filter) using a 5 second exposure. The %Activity was determined from the corrected luminescence values. Wells containing media only (no cells) were used to normalize %Activity of identified toxic compounds; media-only wells corresponded to 100%Activity (complete cell-killing), while DMSO-dosed cell controls were used to normalize 0%Activity (no toxicity).

Concentration-response curves were fitted to the signals arising from the resulting luminescence. The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity, and compounds were subsequently categorized based on their curve class. Toxic compounds showed concentration-dependent decreases in luminescence, concordant with a decrease in intracellular ATP concentration (CellTiter Glo's marker of viability), and thus a decrease in the number of viable cells. Inactive (non-toxic) compounds showed no effect on luminescence signal. Active (toxic) compounds showed concentration dependent decrease in luminescence.

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".

2. For all inactive (non-toxic) compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active (toxic) compounds, a score range was given for each curve class type given above. Active (toxic) 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	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.074 uM	Activity at 0.369 uM	Activity at 1.840 uM	Activity at 9.233 uM	Activity at 46.10 uM	Compound QC
Inactive									4	0 0 0 0 0	0.2596	10.769	4.1255	-1.6909	-0.7487	0.2596	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-0.8876	-5.2018	-3.6707	0.3303	2.9155	-0.8876	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-4.2306	-10.0984	-0.7957	-0.9322	2.0609	-4.2306	QC'd by "Chem Div"
Inactive									4		5.8218	-1.6618	-3.0553	9.7773	-4.173	5.8218	QC'd by "Chem Div"
Inactive									4		-3.2651	11.605	-17.8848	5.9785	14.3087	-3.2651	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-7.241	3.2008	3.9728	-4.5121	3.9811	-7.241	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-9.807	8.9869	0.3484	0.3728	7.0197	-9.807	QC'd by "Chem Div"
Cytotoxic	17.7828	35.5846	Partial curve; partial efficacy	-4.75	2.3031	0.9974	-42.6167	-7.0321	-2.2	0 0 0 0 0	-39.1036	-6.2767	-6.4175	-8.2439	-13.6777	-39.1036	QC'd by "Chem Div"
Cytotoxic	3.5481	40.0619	Single point of activity	-5.45	4.9549	0.8999	-40.3659	-0.3039	-3	0 0 0 0 1	2.6367	-8.333	7.8061	-1.7484	-40.2332	2.6367	QC'd by "Chem Div"
Inactive									4	0 0 0 0 1	0.5424	1.6591	9.6647	14.2749	15.5896	0.5424	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	5.9628	-8.298	-2.3104	6.1361	-3.4428	5.9628	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-1.0151	-4.6247	-5.8885	-4.492	-0.7127	-1.0151	QC'd by "Chem Div"
Inactive									4		-0.9022	-1.2889	13.9053	-1.079	4.3101	-0.9022	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-23.5202	-1.5751	7.1469	-12.6721	9.6037	-23.5202	QC'd by "Chem Div"
Inactive									4	0 0 0 0 1	-0.075	-0.6173	-0.8732	5.135	2.1913	-0.075	QC'd by "Chem Div"
Cytotoxic	35.4813	33.3813	Single point of activity	-4.45	4.9549	0.4913	-37.3813	-4	-3	0 0 0 0 0	-30.3178	-0.6381	-23.6633	-3.8386	6.0591	-30.3178	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-17.414	0.1464	-4.8771	-5.0687	-7.6162	-17.414	QC'd by "Chem Div"
Inactive									4		-4.6673	-7.1501	-3.3264	-4.1232	-3.249	-4.6673	QC'd by "Chem Div"
Inactive									4	0 0 0 0 0	-17.3878	6.5726	2.9374	-7.8375	-3.1433	-17.3878	QC'd by "Chem Div"
Inactive									4	0 0 0 0 1	-10.2269	-7.0609	-5.5812	-5.8217	2.0518	-10.2269	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：Polyphenol oxidase 4

External ID: CHEMBL3864568

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL6066154
ChEMBL Target Name: Mushroom tyrosinase
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: D - Direct protein target assigned
Confidence: Multiple direct protein targets may be assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	-4.2	%
Inhibition	=	3.7	%
Inhibition	=	12.2	%
Inhibition	=	-2	%
Inhibition	=	-4.7	%
Inhibition	=	5.5	%
Inhibition	=	3.3	%
Inhibition	=	-4.3	%
Inhibition	=	-2.7	%
Inhibition	=	-1.5	%
Inhibition	=	-5.7	%
Inhibition	=	3.8	%
Inhibition	=	-0.3	%
Inhibition	=	-1.2	%

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

来源：ChEMBL 靶标：Candida tropicalis

External ID: CHEMBL1017440

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1994
Volume: 57
Issue: 10
First Page: 1455
Last Page: 1457
DOI: 10.1021/np50112a019

Target ChEMBL ID: CHEMBL612870
ChEMBL Target Name: Candida tropicalis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	7	mm
IZ	=	11	mm

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

来源：ChEMBL 靶标：Polyphenol oxidase 4

External ID: CHEMBL3864569

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL6066154
ChEMBL Target Name: Mushroom tyrosinase
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: D - Direct protein target assigned
Confidence: Multiple direct protein targets may be assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-1.6	%
Inhibition	=	-4.2	%
Inhibition	=	66.5	%
Inhibition	=	-10.5	%	Outside typical range
Inhibition	=	-9.1	%
Inhibition	=	11.2	%
Inhibition	=	31.1	%
Inhibition	=	-11.6	%	Outside typical range
Inhibition	=	-11.3	%	Outside typical range
Inhibition	=	-0.8	%
Inhibition	=	4.3	%
Inhibition	=	2.8	%
Inhibition	=	2.4	%
Inhibition	=	5.4	%

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: CHEMBL1017439

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1994
Volume: 57
Issue: 10
First Page: 1455
Last Page: 1457
DOI: 10.1021/np50112a019

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

Standard Type	Standard Relation	Standard Value	Standard Units
IZ	=	7	mm
IZ	=	10	mm

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

来源：ChEMBL 靶标：Polyphenol oxidase 4

External ID: CHEMBL3864570

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2016
Volume: 24
Issue: 23
First Page: 6215
Last Page: 6224
DOI: 10.1016/j.bmc.2016.10.001

Target ChEMBL ID: CHEMBL6066154
ChEMBL Target Name: Mushroom tyrosinase
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: D - Direct protein target assigned
Confidence: Multiple direct protein targets may be assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-13.4	%	Outside typical range
Inhibition	=	4.9	%
Inhibition	=	22.3	%
Inhibition	=	-18.3	%	Outside typical range
Inhibition	=	4.5	%
Inhibition	=	-1.3	%
Inhibition	=	3.5	%
Inhibition	=	-4.3	%
Inhibition	=	2.4	%
Inhibition	=	2.9	%
Inhibition	=	0.7	%
Inhibition	=	1	%
Inhibition	=	-6.1	%
Inhibition	=	5.8	%

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3429260

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2015
Volume: 25
Issue: 12
First Page: 2570
Last Page: 2573
DOI: 10.1016/j.bmcl.2015.04.033

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	<	20	%
Activity	<	20	%

123-08-0 靶点实验数据