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

来源：ChEMBL 靶标：MCF7-DOX

External ID: CHEMBL710914

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1998
Volume: 41
Issue: 11
First Page: 1815
Last Page: 1826
DOI: 10.1021/jm970786k

Target ChEMBL ID: CHEMBL614326
ChEMBL Target Name: MCF7-DOX
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
MDR ratio	=	2.5
MDR ratio	=	2
MDR ratio	=	3.4
MDR ratio	=	1.3
MDR ratio	=	1.6
MDR ratio	=	1.2
MDR ratio	=	2
MDR ratio	=	2
MDR ratio	=	1.9
MDR ratio	=	2.7
MDR ratio	=	1.5
MDR ratio	=	1.4
MDR ratio	=	2.2
MDR ratio	=	1.1
MDR ratio	=	1.2
MDR ratio	=	15.2
MDR ratio	=	2
MDR ratio	=	1.8
MDR ratio	=	1
MDR ratio	=	1.3

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: CHEMBL718440

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 884
Last Page: 889
DOI: 10.1021/jm00182a014

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
EDmin	=	50	mg kg-1
EDmin	=	3	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	6.25	mg kg-1
EDmin	>	400	mg kg-1
EDmin	>	100	mg kg-1
EDmin	=	50	mg kg-1
EDmin	=	100	mg kg-1
EDmin	=	100	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	200	mg kg-1
EDmin	=	200	mg kg-1
EDmin	=	50	mg kg-1
EDmin	>	400	mg kg-1
EDmin	=	12.5	mg kg-1
EDmin	=	12.5	mg kg-1
EDmin	=	25	mg kg-1
EDmin	>	800	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	50	mg kg-1

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL646647

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 13
First Page: 2575
Last Page: 2585
DOI: 10.1021/jm0000564

Standard Type	Standard Relation	Standard Value
LogD	=	-0.34
LogD	=	1.8
LogD	=	0.4
LogD	=	2.49
LogD	=	1.47
LogD	=	-2.66
LogD	=	-2.04
LogD	=	-1.24
LogD	=	-0.02
LogD	=	-0.08
LogD	=	0.35
LogD	=	-0.19
LogD	=	-0.02
LogD	=	-0.39
LogD	=	0.11
LogD	=	2.05
LogD	=	1.48
LogD	=	1.47
LogD	=	1.92
LogD	=	-1.34

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: CHEMBL693176

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: 1999
Volume: 42
Issue: 16
First Page: 3041
Last Page: 3054
DOI: 10.1021/jm980428x

Target ChEMBL ID: CHEMBL2882
ChEMBL Target Name: Histamine H2 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.0041	K0.5	=	4.1	nM
0.6	K0.5	=	600	nM
2	K0.5	=	2000	nM
0.00573	K0.5	=	5.73	nM
1.2E-4	K0.5	=	0.12	nM
0.18	K0.5	=	180	nM
0.0081	K0.5	=	8.1	nM
5.4E-4	K0.5	=	0.54	nM
6.3E-4	K0.5	=	0.63	nM
0.0209	K0.5	=	20.9	nM

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

来源：NIAID 靶标：N/A

External ID: HIV Cellular Data

Protocol: N/A

Comment: N/A

Species	Strain	AssayMeth	CellType	CellType2	Target	Mutations	EC50Mod	EC50	EC50Unit	ECOtherPct	ECOtherPctUnit	ECOtherConc	ECOtherConcUnit	ToxAssayMeth	CC50Mod	CC50	CC50Unit	TIMod	TI	Comments	Reference	Citation	Other Information
HIV-1	LAI	RT	HuT TK+	HuT 78	Reverse transcriptase		<	1	uM	100	%	1	uM	MTT	>	10	uM	>	10	HuT TK+=HuT 78 CELLS EXPRESSING HSV-1 THYMIDINE KINASE; MEASUREMENT WAS MADE ON DAY10 POSTINFECTION AT 10 TCID50	9281520	USE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE TO IMPROVE THE ANTIVIRAL ACTIVITY OF ZIDOVUDINE. Virology 1997, 235, 398-405.
HIV-1	MN	RT	HuT TK+	HuT 78	Reverse transcriptase		<	0.3	uM	76.74	%	0.3	uM	MTT	>	10	uM	>	33.3	HuT TK+=HuT 78 CELLS EXPRESSING HSV-1 THYMIDINE KINASE; MEASUREMENT WAS MADE ON DAY14 POSTINFECTION AT 10 TCID50	9281520	USE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE TO IMPROVE THE ANTIVIRAL ACTIVITY OF ZIDOVUDINE. Virology 1997, 235, 398-405.
HIV-1	MN	RT	HuT TK+	HuT 78	Reverse transcriptase		<	0.3	uM	69	%	0.3	uM	MTT	>	10	uM	>	33.3	HuT TK+=HuT 78 CELLS EXPRESSING HSV-1 THYMIDINE KINASE; MEASUREMENT WAS MADE ON DAY14 POSTINFECTION AT 100 TCID50	9281520	USE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE TO IMPROVE THE ANTIVIRAL ACTIVITY OF ZIDOVUDINE. Virology 1997, 235, 398-405.
R5; CLINICAL ISOLATE	1(JSL)	P24	PBMC		Reverse transcriptase	MDR		0.07	uM	90	%	1	uM	MTT	>	100	uM	>	1428	HIV-1(JSL) WAS ISOLATED FROM PATIENTS WHO RECEIVED ANTIRETROVIRAL THERAPY FOR A LONG PERIOD AND WHOSE VIRUS ACQUIRED A NUMBER OF MUTATIONS IN THE RT- AND PR-ENCODING GENES; DETAILS OF MUTATIONS NOT GIVEN	15280474	SPIRODIKETOPIPERAZINE-BASED CCR5 INHIBITOR WHICH PRESERVES CC-CHEMOKINE/CCR5 INTERACTIONS AND EXERTS POTENT ACTIVITY AGAINST R5 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 IN VITRO. Journal of Virology 2004, 78(16), 8654-8662.	ECOtherConcMod:>
HIV-1	NL4-3	LUCIFERASE	1G5 T		Reverse transcriptase		<	1	uM	99	%	1	uM	TRYPAN BLUE	>	1	uM	>	1	ASSAY WAS CONDUCTED ON DAY 3 POST-INFECTION	16725040	INHIBITION OF HIGHLY PRODUCTIVE HIV-1 INFECTION IN T CELLS, PRIMARY HUMAN MACROPHAGES, MICROGLIA, AND ASTROCYTES BY SARGASSUM FUSIFORME. AIDS Research and Therapy 2006, 3(1), 15 PP.	CCOtherPct:6 \| CCOtherPctUnit:% \| CCOtherConc:1 \| CCOtherConcUnit:uM
HIV-1	NL4-3	LUCIFERASE	1G5 T		Reverse transcriptase		<	1	uM	99	%	1	uM	TRYPAN BLUE	>	1	uM	>	1	ASSAY WAS CONDUCTED ON DAY 5 POST-INFECTION	16725040	INHIBITION OF HIGHLY PRODUCTIVE HIV-1 INFECTION IN T CELLS, PRIMARY HUMAN MACROPHAGES, MICROGLIA, AND ASTROCYTES BY SARGASSUM FUSIFORME. AIDS Research and Therapy 2006, 3(1), 15 PP.	CCOtherPct:7 \| CCOtherPctUnit:% \| CCOtherConc:1 \| CCOtherConcUnit:uM
HIV-1	NL4-3	LUCIFERASE	1G5 T		Reverse transcriptase		<	1	uM	99	%	1	uM	TRYPAN BLUE	>	1	uM	>	1	ASSAY WAS CONDUCTED ON DAY 7 POST-INFECTION	16725040	INHIBITION OF HIGHLY PRODUCTIVE HIV-1 INFECTION IN T CELLS, PRIMARY HUMAN MACROPHAGES, MICROGLIA, AND ASTROCYTES BY SARGASSUM FUSIFORME. AIDS Research and Therapy 2006, 3(1), 15 PP.	CCOtherPct:3 \| CCOtherPctUnit:% \| CCOtherConc:1 \| CCOtherConcUnit:uM
HIV-1	LAV	RT	U1(THF-.alpha. STIM)	U1	Tumor necrosis factor alpha		~	30	ug/mL	70	%	50	ug/mL		>	50	ug/mL	>	1.66	CHRONICALLY HIV-1 INFECTED PROMONOCYTE CELL LINE	8327469	THALIDOMIDE INHIBITS THE REPLICATION OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1. Proceedings of the National Academy of Sciences of the United States of America 1993, 90, 5974-5978.	CCOtherPct:0 \| CCOtherPctUnit:% \| CCOtherConc:50 \| CCOtherConcUnit:ug/mL
HIV-1	BaL	P24 (DAY 18)	MACROPHAGES(GM-CSF)	Macrophage	Ribonucleotide reductase		<	10	uM	75	%	10	uM		>	1000	uM	>	10	MAXIMAL P24 EXPRESSION AT DAY 18	7973634	HYDROXYUREA AS AN INHIBITOR OF HUMAN IMMUNODEFICIENCY VIRUS-TYPE 1 REPLICATION. Science 1994, 266(5186), 801-805.	CCOtherPct:0 \| CCOtherPctUnit:% \| CCOtherConc:1000 \| CCOtherConcUnit:uM
HIV-1	BaL	P24 (DAY 18)	MACROPHAGES(GM-CSF)	Macrophage	Ribonucleotide reductase		<	10	uM	38	%	2	uM		>	1000	uM	>	10	MAXIMAL P24 EXPRESSION AT DAY 18	7973634	HYDROXYUREA AS AN INHIBITOR OF HUMAN IMMUNODEFICIENCY VIRUS-TYPE 1 REPLICATION. Science 1994, 266(5186), 801-805.	CCOtherPct:0 \| CCOtherPctUnit:% \| CCOtherConc:1000 \| CCOtherConcUnit:uM
HIV-1	BaL	P24 (DAY 18)	MACROPHAGES(GM-CSF)	Macrophage	Ribonucleotide reductase		<	10	uM	99	%	50	uM		>	1000	uM	>	10	MAXIMAL P24 EXPRESSION AT DAY 18	7973634	HYDROXYUREA AS AN INHIBITOR OF HUMAN IMMUNODEFICIENCY VIRUS-TYPE 1 REPLICATION. Science 1994, 266(5186), 801-805.	ECOtherPctMod:> \| CCOtherPct:0 \| CCOtherPctUnit:% \| CCOtherConc:1000 \| CCOtherConcUnit:uM
HIV-1	IIIB	RT	HT4(R116; AZT RESISTANT CELLS)	HT4	Reverse transcriptase		~	0.01	uM	70	%	0.01	uM		~`	1	uM	~	100	FLOXURIDINE APPEARS TO POTENTIATE AZT ACTIVITY AND ALSO HAVE SOME ANTI-HIV ACTIVITY IN AZT RESISTANT CELL LINES	8827211	USE OF FLOXURIDINE TO MODULATE THE ANTIVIRAL ACTIVITY OF ZIDOVUDINE. AIDS Research and Human Retroviruses 1996, 12(11), 965-968.	ECOtherPctMod:~ \| CCOtherPct:35 \| CCOtherPctUnit:% \| CCOtherConc:.1 \| CCOtherConcUnit:uM
HIV-1	1	.beta.GAL AS A MEASURE OF TAT-MEDIATED TRANSACTIVATION	HeLa H12(HIV-1 LTR-Laz, TAT)	HeLa	Tat:TAR/LTR		<	0.1	uM	52	%	0.1	uM	TRYPAN BLUE	>	100	uM	>	1000	DRUG AND RECOMBINANT TAT WERE INTRODUCED INTO CELLS THROUGH ELECTROPORATION	9561563	CURCUMIN AND CURCUMIN DERIVATIVES INHIBIT TAT-MEDIATED TRANSACTIVATION OF TYPE 1 HUMAN IMMUNODEFICIENCY VIRUS LONG TERMINAL REPEAT. Research in Virology 1998, 149(1), 43-52.
HIV-1	1	.beta.GAL AS A MEASURE OF TAT-MEDIATED TRANSACTIVATION	HeLa H12(HIV-1 LTR-Laz, TAT)	HeLa	Tat:TAR/LTR		<	0.01	uM	78	%	0.01	uM	TRYPAN BLUE	>	100	uM	>	10000	DRUG AND RECOMBINANT TAT WERE INTRODUCED INTO CELLS THROUGH ELECTROPORATION	9561563	CURCUMIN AND CURCUMIN DERIVATIVES INHIBIT TAT-MEDIATED TRANSACTIVATION OF TYPE 1 HUMAN IMMUNODEFICIENCY VIRUS LONG TERMINAL REPEAT. Research in Virology 1998, 149(1), 43-52.
HIV-1	IIIB	SYNCYT FORM	MOLT-4/H9(HIV-1(IIIB))	MOLT-4	gp120		<	1	uM	95	%	10	uM		-100	10	uM	>	10	CHRONICALLY INFECTED H9 CELLS	9343823	TRIAZINE DYES INHIBIT HIV-1 ENTRY BY BINDING TO ENVELOPE GLYCOPROTEINS. Microbiology and Immunology 1997, 41(9), 717-724.	CCOtherPct:30 \| CCOtherPctUnit:% \| CCOtherConc:10 \| CCOtherConcUnit:uM
HIV-1	1	.beta.GAL AS A MEASURE OF TAT-MEDIATED TRANSACTIVATION	HeLa H12(HIV-1 LTR-Laz, TAT)	HeLa	Tat:TAR/LTR		<	0.01	uM	75	%	0.01	uM	TRYPAN BLUE	>	100	uM	>	10000	DRUG AND RECOMBINANT TAT WERE INTRODUCED INTO CELLS THROUGH ELECTROPORATION	9561563	CURCUMIN AND CURCUMIN DERIVATIVES INHIBIT TAT-MEDIATED TRANSACTIVATION OF TYPE 1 HUMAN IMMUNODEFICIENCY VIRUS LONG TERMINAL REPEAT. Research in Virology 1998, 149(1), 43-52.
HIV-1	1	P24	MT-4		Integrase		<	0.25	uM	95	%	0.25	uM	MICROSCOPIC EXAMINATION	>	20	uM	>	80	IN THE PRESENCE OF 50% NHS	16554152	A SERIES OF 5-AMINOSUBSTITUTED 4-FLUOROBENZYL-8-HYDROXY-[1,6]NAPHTHYRIDINE-7-CARBOXAMIDE HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2006, 16(11), 2900-2904.	ECOtherPctMod:>
HIV-1	1	P24	MT-4		Integrase		<	0.103	uM	95	%	0.103	uM	MICROSCOPIC EXAMINATION	>	20	uM	>	194	IN THE PRESENCE OF 10% FBS	16554152	A SERIES OF 5-AMINOSUBSTITUTED 4-FLUOROBENZYL-8-HYDROXY-[1,6]NAPHTHYRIDINE-7-CARBOXAMIDE HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2006, 16(11), 2900-2904.	ECOtherPctMod:>
HIV-1	NL4-3	RT	MT-4		Reverse transcriptase		<	1	uM	100	%	1	uM	WST-8	>	1	uM	>	1	MEASUREMENTS WERE MADE ON DAY 4, 6 AND 8 POST INFECTION	15371436	POLYARGININE INHIBITS GP160 PROCESSING BY FURIN AND SUPPRESSES PRODUCTIVE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 INFECTION. The Journal of Biological Chemistry 2004, 279(47), 49055-49063.
HIV-1	LAI	RT	HuT 78		Reverse transcriptase		<	1	uM	57.14	%	1	uM	MTT	>	10	uM	>	10	MEASUREMENT WAS MADE ON DAY10 POSTINFECTION AT 10 TCID50	9281520	USE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE TO IMPROVE THE ANTIVIRAL ACTIVITY OF ZIDOVUDINE. Virology 1997, 235, 398-405.

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

来源：ChEMBL 靶标：Sigma non-opioid intracellular receptor 1

External ID: CHEMBL805753

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: 1994
Volume: 37
Issue: 24
First Page: 4109
Last Page: 4117
DOI: 10.1021/jm00050a008

Target ChEMBL ID: CHEMBL287
ChEMBL Target Name: Sigma opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.2138	IC50	=	213.8	nM
0.95499	IC50	=	954.99	nM
0.38905	IC50	=	389.05	nM
0.58884	IC50	=	588.84	nM
0.54954	IC50	=	549.54	nM
0.18197	IC50	=	181.97	nM
0.001	IC50	=	1	nM
1.58489	IC50	=	1584.89	nM
0.23442	IC50	=	234.42	nM
0.01479	IC50	=	14.79	nM
0.01047	IC50	=	10.47	nM
0.95499	IC50	=	954.99	nM
1.38038	IC50	=	1380.38	nM
0.01698	IC50	=	16.98	nM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL774761

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 884
Last Page: 889
DOI: 10.1021/jm00182a014

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
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
Activity	=	1
Activity	=	1
Activity	=	1
Activity	=	1
Activity	=	1

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL739104

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 878
Last Page: 884
DOI: 10.1021/jm00182a013

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

Standard Type	Standard Relation	Standard Value	Standard Units
LD50	=	150	mg.kg-1
LD50	>	100	mg.kg-1
LD50	=	400	mg.kg-1
LD50	=	400	mg.kg-1
LD50	>	200	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	200	mg.kg-1
LD50	>	200	mg.kg-1
LD50	>	200	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	150	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	200	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	200	mg.kg-1
LD50	>	800	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	200	mg.kg-1
LD50	>	400	mg.kg-1

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL736898

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 878
Last Page: 884
DOI: 10.1021/jm00182a013

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
EDmin	=	50	mg kg-1
EDmin	=	3	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	6.25	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	100	mg kg-1
EDmin	=	3	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	6.25	mg kg-1
EDmin	>	400	mg kg-1
EDmin	=	25	mg kg-1
EDmin	>	400	mg kg-1
EDmin	=	50	mg kg-1
EDmin	=	25	mg kg-1
EDmin	=	12.5	mg kg-1
EDmin	=	12.5	mg kg-1
EDmin	=	100	mg kg-1
EDmin	>	400	mg kg-1
EDmin	=	12.5	mg kg-1
EDmin	=	200	mg kg-1

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

来源：ChEMBL 靶标：ATP-dependent translocase ABCB1

External ID: CHEMBL2075197

Protocol: N/A

Comment: Journal: Biochem. Pharmacol.
Year: 1993
Volume: 45
Issue: 1
First Page: 401
Last Page: 406
DOI: 10.1016/0006-2952(93)90076-9

Target ChEMBL ID: CHEMBL4302
ChEMBL Target Name: P-glycoprotein 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

Standard Type	Activity Comment
Activity	inhibitor [+]

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: CHEMBL840875

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 11
First Page: 2204
Last Page: 2216
DOI: 10.1021/jm990968+

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	Activity Comment
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability	Permeable
Permeability
Permeability	Permeable

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL774534

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 878
Last Page: 884
DOI: 10.1021/jm00182a013

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
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
Activity	=	1
Activity	=	1

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

来源：NCGC 靶标：gene 4 small orf - Marburg virus

External ID: VSVM-OFFLINE

Protocol: Two uL of HEK293 cell suspension are dispensed at 1000 cells/well into solid white 1536-well plates (Grenier) using a Multidrop Combi (Thermo Scientific). After addition of 23 nL compound by a pin tool (Kalypsys), the plate is incubated 1 h at 37 degrees C and then 3 uL of virus 1:100 dilution VSV-MARV is added. After 28 hr, 4 uL of assay reagent is added and the plates are read using a ViewLux (Perkin Elmer). Assays are performed in sub-saturating amounts of virus (MOI <0.5), therefore luciferase signals reflect the amount (titer) of virus able to infect the cells in presence of the compound.

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 0.076 uM	Activity at 0.631 uM	Activity at 1.728 uM	Activity at 8.589 uM	Activity at 49.20 uM	Compound QC
Inactive			0			4.9549	0.4153	-14.5146	1	4	0 0 0 0 1	4.685	-8.5335	0.7807	11.3474	-12.5122	4.685	QC'd by "Microsource"
Activator	12.5893	29.2705	0	Single point of activity	-4.9	4.9549	0.9612	31	1.7295	3	0 0 0 0 0	30.9001	-1.4754	1.0166	5.6243	6.6083	30.9001	QC'd by "Microsource"
Activator	8.9125	65.9699	0	Partial curve; partial efficacy	-5.05	0.6	0.9478	60.7629	-5.207	2.2	0 0 0 0 0	46.0767	-2.3225	0.7459	18.7564	22.5194	46.0767	QC'd by "Microsource"
Inactive			0			4.9549	0.3508	-5.4241	12	4	0 0 0 0 0	2.824	6.9985	-6.3081	-17.4367	-1.0266	2.824	QC'd by "Microsource"
Inactive			0			4.095	0.8518	-20.6942	-4.8432	4	1 0 0 0 0	-16.9639	-25.916	-5.286	-19.6983	-24.7451	-16.9639	QC'd by "Microsource"
Inactive			0			4.9549	0.8518	-16.2964	1.5	4	0 0 0 0 1	4.1206	1.8961	-0.6171	-21.497	-11.4248	4.1206	QC'd by "Microsource"
Activator	2.2387	83.6659	0	Partial curve; partial efficacy; poor fit	-5.65	0.5	0.8806	54.0974	-29.5685	2.4	0 0 0 0 0	44.3794	-19.3312	-4.1329	18.8496	13.5792	44.3794	QC'd by "Microsource"
Inhibitor	12.5893	81.1747	42	Partial curve; high efficacy	-4.9	4.095	0.9407	-88.2352	-7.0605	-2.1	0 0 0 0 0	-88.059	-2.1141	2.5457	-21.0606	-24.383	-88.059	QC'd by "Microsource"
Inactive			0			0.8	0.9754	0.5	18	4	0 0 0 0 0	0.1686	15.5939	9.5523	5.2389	3.3969	0.1686	QC'd by "Microsource"
Inactive			0			4.9549	0.516	14	-11.1922	4	0 0 0 0 0	8.9233	2.0681	-9.5798	-21.4101	-15.067	8.9233	QC'd by "Microsource"
Inhibitor	10	111.4578	10	Partial curve; high efficacy; poor fit	-5	4.095	0.8557	-88.0204	23.4373	-2.3	0 0 0 0 0	-86.963	0.1371	16.1149	55.0816	-24.8092	-86.963	QC'd by "Microsource"
Inhibitor	12.5893	111.8609	10	Single point of activity	-4.9	1.3987	0.9539	-66.6934	45.1675	-3	0 0 0 0 0	-51.9056	34.8895	58.2591	32.624	3.3045	-51.9056	QC'd by "Microsource"
Inactive			0							4		9.4501	23.4721	50.1914	-0.8776	27.4967	9.4501	QC'd by "Microsource"
Inactive			0			3.6272	0.9908	-9.6077	22.5	4	0 0 0 0 0	-9.2564	21.9907	20.6042	24.2232	8.6092	-9.2564	QC'd by "Microsource"
Activator			0	Single point of activity		4.9549	0.3547	25.2512	5	3	0 0 0 0 1	15.4142	5.7176	6.5342	43.2316	7.0919	15.4142	QC'd by "Microsource"
Inactive			0			4.9549	0.6074	7	18.5	4	0 0 0 0 0	11.6515	12.5897	21.5938	21.2209	4.3118	11.6515	QC'd by "Microsource"
Activator	2.2387	52.7895	0	Partial curve; partial efficacy	-5.65	2.2526	0.9613	44.2358	-8.5537	2.2	0 0 0 0 1	-9.4264	-2.4981	-13.182	11.9591	42.1127	-9.4264	QC'd by "Microsource"
Inactive			0			4.9549	0.942	28	1.1909	4	0 0 0 0 1	1.5316	4.6729	1.2372	-2.341	24.4478	1.5316	QC'd by "Microsource"
Inhibitor	35.4813	55.7622	10	Single point of activity	-4.45	4.9549	0.7876	-42.7915	12.9707	-3	0 0 0 0 0	-30.6839	14.5151	3.8713	4.7738	29.0235	-30.6839	QC'd by "Microsource"
Inhibitor	35.4813	49.2317	10	Single point of activity	-4.45	4.4495	0.7066	-51.9324	-2.7008	-3	0 0 0 0 0	-40.193	-17.9891	11.8148	-5.5992	0.7455	-40.193	QC'd by "Microsource"

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: VSVL-OFFLINE

Protocol: For screening, 1000 cells in 2 ul/well were dispensed into white solid 1536-well plates (Greiner) using a solenoid-based dispenser. Following transfer of 23nl compound or DMSO vehicle by a pin tool, 3 ul/well of VSV-LV was added. The plates were centrifuged 1 min at 1000 RPM and then incubated 16 hr at 37 C and 5% CO2. After addition of 4 ul/well SteadyLite (PerkinElmer) detection reagent, the plates were incubated 10 min at ambient temperature and luminescence was measured on a ViewLux (Perkin Elmer) plate reader.

Keywords: NIH Roadmap, MLPCN, MLI, MLSMR, qHTS, NCGC, Lassa virus, luciferase, cell assay, infection

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 0.631 uM	Activity at 1.728 uM	Activity at 3.886 uM	Activity at 8.587 uM	Activity at 17.80 uM	Activity at 49.20 uM	Compound QC
Inhibitor	25.1189	46.3945	20	Partial curve; partial efficacy	-4.6	2.2526	0.9287	-51.2557	-4.8612	-2.2	0 0 0 0 0	-41.1028		-5.7868	-8.9838	-1.9677	-26.4188	-41.1028	QC'd by "BIOMOL"
Inactive			0			3.5117	0.9435	10	-4.567	4	0 0 0 0 1	-5.6299	-3.6518	-3.5753	-4.2225	6.795	-5.6299		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.9376	11	-2.7695	4	0 0 0 0 1	-2.8045	-1.4193	-3.1412	-1.9048	7.584	-2.8045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.7625	1	-16.7	4	0 0 0 0	-0.288	-12.25	5.019	-2.495		-0.288		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8335	4.5	-7.0946	4	0 0 0 0	3.0138	-4.2455	6.6652	3.4342		3.0138		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.993	0.5	-16.2895	4	0 0 0 0 1	-17.2531	-11.9079	0.4577	0.7459	0.1472	-17.2531		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.989	-13.9862	-8.1964	4	0 0 0 0	-13.7385	-8.6044	-8.0804	-9.4725		-13.7385		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8435	-11.2843	4	4	0 0 0 0 0	-11.9036	3.4878	5.2393	0.5291	5.9839	-11.9036		QC'd by "Prestwick Chemical; Inc."
Inactive			0			0.8	0.7241	0.6	-14.6999	4	0 0 0 0 1	-12.1307	-11.4165	-6.1179	-8.0206	-2.8333	-12.1307		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8652	1	-19.7041	4	0 0 0 0 0	-4.2947	-18.0867	-15.9371	4.8395	2.1157	-4.2947		QC'd by "Prestwick Chemical; Inc."
Inhibitor	14.1254	42.1465	10	Single point of activity	-4.85	4.9549	0.8997	-40.1465	2	-3	0 0 0 0 0	-41.8192	-2.393	5.1804	-2.5248	4.6867	-41.8192		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.6566	-10.2454	0	4	0 0 0 0 0	-10.2045	-4.5492	-0.0989	4.6103	-5.6017	-10.2045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5279	3	-11.3522	4	0 0 0 0	1.078	-15.7102	-2.9932	-14.9547		1.078		QC'd by "Prestwick Chemical; Inc."
Inactive			0			1.6924	0.9123	0.5	-10.147	4	0 0 0 0	0.4297	-9.2892	-3.9336	-3.1566		0.4297		QC'd by "Prestwick Chemical; Inc."
Inactive			0			2.4064	0.7886	8	-4.3029	4	0 0 0 0 0	5.7256	-1.9822	-4.4191	-3.8175	8.0142	5.7256		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.997	5.5	-12.076	4	0 0 0 1	-6.5693	-12.5633	-7.4947	4.9219		-6.5693		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9232	-18.4489	-2.2837	4	0 0 0 0	-16.2075	-1.3456	-4.9534	-0.2364		-16.2075		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9481	2	-17.5643	4	0 0 0 0 1	-13.5121	-12.9703	3.6247	1.4507	0.7522	-13.5121		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5725	-10.2193	7.5	4	0 0 0 0 0	-12.7555	5.891	7.5423	-18.5161	0.6587	-12.7555		QC'd by "Prestwick Chemical; Inc."
Inhibitor	31.6228	100.7069	40	Partial curve; high efficacy	-4.5	3.5722	0.9933	-104.0783	-3.3715	-2.1	0 0 0 0 0	-83.3961		0.3188	-7.6251	-4.9588	-20.5702	-83.3961	QC'd by "BIOMOL"

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: CHEMBL636394

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 13
First Page: 2575
Last Page: 2585
DOI: 10.1021/jm0000564

Standard Type	Standard Relation	Standard Value
delta logD	=	-0.82
delta logD	=	-0.9
delta logD	=	-0.89
delta logD	=	-0.89
delta logD	=	-0.75
delta logD	=	-0.9
delta logD	=	-0.89
delta logD	=	0.9
delta logD	=	-0.9
delta logD	=	-0.38
delta logD	=	-0.9
delta logD	=	0.42
delta logD	=	0.9
delta logD	=	0.65
delta logD	=	0.83
delta logD	=	0.13
delta logD	=	0.04
delta logD	=	0.89
delta logD	=	0.9
delta logD	=	0.87

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: CHEMBL724026

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 884
Last Page: 889
DOI: 10.1021/jm00182a014

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

Standard Type	Standard Relation	Standard Value	Standard Units
LD50	=	150	mg.kg-1
LD50	>	100	mg.kg-1
LD50	=	400	mg.kg-1
LD50	=	400	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	200	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	600	mg.kg-1
LD50	>	400	mg.kg-1
LD50	=	100	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	800	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	25	mg.kg-1
LD50	=	150	mg.kg-1
LD50	>	400	mg.kg-1
LD50	>	800	mg.kg-1
LD50	=	400	mg.kg-1
LD50	=	400	mg.kg-1

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

来源：IUPHAR-DB 靶标：D2 receptor (Dopamine receptors) [Homo sapiens]

External ID: 215_Human

Protocol: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY Database (GtoPdb) uses expert subcommittees to collate peer-reviewed information from the published literature regarding individual protein targets, and describes the pharmacology, genetics, function and anatomy of each target. Its pages provide a richly curated overview of the pharmacology of receptors, ion channels, enzymes and other target types, which can be found by following the external link to the GtoPdb website.

Comment: The data collected focuses on ligands at human receptors. Data are provided at rat or mouse orthologues where there are significant species differences, or where data are not yet available at the human target.

Information on individual experimental protocols can be found in the primary references listed for each ligand.

Affinity data are expressed as pKi [-log(Ki)], pKd [-log(Kd)], pIC50 [-log(IC50)], pEC50 [-log(EC50)], pKB [-log(KB)], pA2 or as a micromolar concentration range. In most cases the original concentration can be found in the primary reference.

pKi_min	pKi_max	pEC50_min	pEC50_max	Type	Action	Reference (PubMed ID)
9.9	9.9			Antagonist	Antagonist	15686911
8.2	8.2			Agonist	Biased agonist	24755247
7	7			Antagonist	Antagonist	24666157,24260782
5.6	5.6			Agonist	Full agonist	7990123
6.4	7.1			Antagonist	Antagonist	1975644,8301582
8.7	8.7			Antagonist	Antagonist	15357957
6.9	6.9			Antagonist	Antagonist	8301582
5.4	6.4			Agonist	Full agonist	7756621,8531103
4.7	7.2			Agonist	Full agonist	7756621,7576010,8301582
6.8	6.8			Agonist	Agonist	18800769
8.7	8.7			Antagonist	Antagonist	9430133
8	8			Antagonist	Antagonist	8935801
8.9	9.6			Antagonist	Antagonist	12629531
7.1	7.1	8.2	8.2	Agonist	Biased agonist	22025698
7.4	8.8			Antagonist	Antagonist	7907989,1354163,7664822,7862709,8301582
9.7	9.7			Antagonist	Antagonist	1586393
9.4	9.4			Antagonist	Antagonist	9430133
6.8	6.9			Agonist	Partial agonist	12388666
8.6	8.6	9	9	Agonist	Biased agonist	22025698
6.7	6.7			Agonist	Agonist	17649988

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：Rattus norvegicus

External ID: CHEMBL773049

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 878
Last Page: 884
DOI: 10.1021/jm00182a013

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
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
Activity	=	0
Activity	=	0
Activity	=	0
Activity	=	0

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: CHEMBL645153

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 13
First Page: 2575
Last Page: 2585
DOI: 10.1021/jm0000564

Standard Type	Standard Relation	Standard Value
pKa	=	6.5
pKa	=	8
pKa	=	4.5
pKa	=	7.1
pKa	=	9.5
pKa	=	6.2
pKa	=	9.7
pKa	=	9.2
pKa	=	8
pKa	=	9.2
pKa	=	7.2
pKa	=	7.7
pKa	=	9.3
pKa	=	3.5
pKa	=	9
pKa	=	3
pKa	=	9.5
pKa	=	6.8
pKa	=	9.3
pKa	=	7

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL781068

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1980
Volume: 23
Issue: 8
First Page: 884
Last Page: 889
DOI: 10.1021/jm00182a014

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
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
Activity	=	0
Activity	=	0
Activity	=	0
Activity	=	1
Activity	=	0
Activity	=	1
Activity	=	0
Activity	=	1
Activity	=	0
Activity	=	0

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: CHEMBL633100

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 13
First Page: 2575
Last Page: 2585
DOI: 10.1021/jm0000564

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%

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: CHEMBL1023913

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 6
First Page: 2667
Last Page: 2672
DOI: 10.1016/j.ejmech.2008.12.003

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: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	>	50	%
Inhibition	>	50	%
Inhibition	<=	50	%
Inhibition	>	50	%
Inhibition	>	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	>	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	>	50	%
Inhibition	>	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	<=	50	%
Inhibition	>	50	%

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

来源：ChEMBL 靶标：Quinolone resistance protein NorA

External ID: CHEMBL1657423

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2011
Volume: 54
Issue: 1
First Page: 354
Last Page: 365
DOI: 10.1021/jm1011963

Target ChEMBL ID: CHEMBL5114
ChEMBL Target Name: Quinolone resistance protein norA
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	>=	88	%
Inhibition	=	76	%
Inhibition	=	75	%
Inhibition	=	84.8	%
Inhibition	=	72	%
Inhibition	=	47	%
Inhibition	=	50	%
Inhibition	=	0	%
Inhibition	=	19.5	%
Inhibition	=	20.8	%
Inhibition	=	93.4	%
Inhibition	=	0	%
Inhibition	=	3.2	%
Inhibition	=	1.3	%
Inhibition	=	48.6	%
Inhibition	=	85	%
Inhibition	=	0	%
Inhibition	=	20.9	%
Inhibition	=	41.3	%
Inhibition	=	82	%

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_7564_1

Protocol: N/A

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

Standard Type	PubChem Standard Value	IC50	EC50	Target Accession(s)	Ligand	Target
EC50	19.7		19700	O95069	BDBM22871	Potassium channel subfamily K member 2
EC50	0.232		232	O95069	BDBM26948	Potassium channel subfamily K member 2
EC50	64		64000	O95069	BDBM50012957	Potassium channel subfamily K member 2
EC50	2.48		2480	O95069	BDBM50017702	Potassium channel subfamily K member 2
EC50	0.187		187	O95069	BDBM50026066	Potassium channel subfamily K member 2
EC50	784		784000	O95069	BDBM50027886	Potassium channel subfamily K member 2
EC50	5.5		5500	O95069	BDBM50053408	Potassium channel subfamily K member 2
EC50	4		4000	O95069	BDBM50066430	Potassium channel subfamily K member 2
EC50	0.5		500	O95069	BDBM50117922	Potassium channel subfamily K member 2
EC50	9		9000	O95069	BDBM50254790	Potassium channel subfamily K member 2
EC50	0.354		354	O95069	BDBM50334150	Potassium channel subfamily K member 2
EC50	19		19000	O95069	BDBM81875	Potassium channel subfamily K member 2
EC50	486		486000	O95069	BDBM82053	Potassium channel subfamily K member 2
EC50	2		2000	O95069	BDBM86722	Potassium channel subfamily K member 2
EC50	113		113000	O95069	BDBM50350790	Potassium channel subfamily K member 2
IC50	3.85	3850		O95069	BDBM50367247	Potassium channel subfamily K member 2
EC50	2.7		2700	O95069	BDBM50408507	Potassium channel subfamily K member 2
EC50	0.75		750	O95069	BDBM50453799	Potassium channel subfamily K member 2
EC50	4.7		4700	O95069	BDBM78433	Potassium channel subfamily K member 2
EC50	0.43		430	O95069	BDBM50088383	Potassium channel subfamily K member 2

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

来源：IUPHAR-DB 靶标：D3 receptor (Dopamine receptors) [Homo sapiens]

External ID: 216_Human

Protocol: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY Database (GtoPdb) uses expert subcommittees to collate peer-reviewed information from the published literature regarding individual protein targets, and describes the pharmacology, genetics, function and anatomy of each target. Its pages provide a richly curated overview of the pharmacology of receptors, ion channels, enzymes and other target types, which can be found by following the external link to the GtoPdb website.

Comment: The data collected focuses on ligands at human receptors. Data are provided at rat or mouse orthologues where there are significant species differences, or where data are not yet available at the human target.

Information on individual experimental protocols can be found in the primary references listed for each ligand.

Affinity data are expressed as pKi [-log(Ki)], pKd [-log(Kd)], pIC50 [-log(IC50)], pEC50 [-log(EC50)], pKB [-log(KB)], pA2 or as a micromolar concentration range. In most cases the original concentration can be found in the primary reference.

pKi_min	pKi_max	pKd_min	pKd_max	Type	Action	Reference (PubMed ID)
9.6	9.6			Agonist	Partial agonist	12388666
8.1	8.1			Antagonist	Antagonist	8099194
		9.6	9.6	Agonist	Agonist	7759603
9.6	9.6			Antagonist	Antagonist	1354163
7.7	7.7			Agonist	Full agonist	7990123
8.4	8.4			Antagonist	Antagonist
9.2	9.2			Antagonist	Antagonist	17672446
		9	9	Agonist	Agonist	7674830
7	7.4			Antagonist	Antagonist	1975644,8301582
8.4	8.4			Agonist	Agonist	12086487
7.6	7.6			Antagonist	Antagonist	15357957
6.5	6.5			Antagonist	Antagonist	8301582
7.6	7.7			Agonist	Full agonist	7756621,8531103
6.4	7.3			Agonist	Full agonist	7756621,1975644,7576010,8301582
9	9			Agonist	Partial agonist	10432116
8.2	8.2			Antagonist	Antagonist	8935801
7.5	8.6			Antagonist	Antagonist	1354163,7862709,8301582,18308814
7	7			Antagonist	Antagonist	7473180
7.7	7.7			Antagonist	Antagonist
6.6	6.6			Agonist	Partial agonist	12388666

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

来源：ChEMBL 靶标：ATP-dependent translocase ABCB1

External ID: CHEMBL2075509

Protocol: N/A

Comment: Journal: Biochem. Pharmacol.
Year: 1993
Volume: 45
Issue: 1
First Page: 401
Last Page: 406
DOI: 10.1016/0006-2952(93)90076-9

Target ChEMBL ID: CHEMBL4302
ChEMBL Target Name: P-glycoprotein 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

Standard Type	Activity Comment
Activity	inhibitor [2 to 3-fold]

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: CHEMBL666363

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: 1998
Volume: 41
Issue: 20
First Page: 3763
Last Page: 3772
DOI: 10.1021/jm9706832

Target ChEMBL ID: CHEMBL265
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
0.027	Ki	=	27	nM
0.0164	Ki	=	16.4	nM
0.022	Ki	=	22	nM

Standard Type	Standard Relation	Standard Value
pKa	=	6.5
pKa	=	8
pKa	=	4.5
pKa	=	7.1
pKa	=	9.5
pKa	=	6.2
pKa	=	9.7
pKa	=	9.2
pKa	=	8
pKa	=	9.2
pKa	=	7.2
pKa	=	7.7
pKa	=	9.3
pKa	=	3.5
pKa	=	9
pKa	=	3
pKa	=	9.5
pKa	=	6.8
pKa	=	9.3
pKa	=	7

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%

Standard Type	Standard Relation	Standard Value
pKa	=	6.5
pKa	=	8
pKa	=	4.5
pKa	=	7.1
pKa	=	9.5
pKa	=	6.2
pKa	=	9.7
pKa	=	9.2
pKa	=	8
pKa	=	9.2
pKa	=	7.2
pKa	=	7.7
pKa	=	9.3
pKa	=	3.5
pKa	=	9
pKa	=	3
pKa	=	9.5
pKa	=	6.8
pKa	=	9.3
pKa	=	7

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%

53772-85-3 靶点实验数据

Standard Type	Standard Relation	Standard Value
pKa	=	6.5
pKa	=	8
pKa	=	4.5
pKa	=	7.1
pKa	=	9.5
pKa	=	6.2
pKa	=	9.7
pKa	=	9.2
pKa	=	8
pKa	=	9.2
pKa	=	7.2
pKa	=	7.7
pKa	=	9.3
pKa	=	3.5
pKa	=	9
pKa	=	3
pKa	=	9.5
pKa	=	6.8
pKa	=	9.3
pKa	=	7

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%
F	=	79	%