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: CHEMBL3534748

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Standard Type	Standard Relation	Standard Value
Ratio	=	0.86

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: CHEMBL645579

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1983
Volume: 26
Issue: 7
First Page: 1014
Last Page: 1020
DOI: 10.1021/jm00361a014

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	Activity Comment
-Log ED50	Not Determined
-Log ED50	Not Determined
-Log ED50	Not Determined
-Log ED50	Not Determined
-Log ED50	Not Determined
-Log ED50	Not Determined

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

来源：IUPHAR-DB 靶标：Kv3.4 (Voltage-gated potassium channels) [Rattus norvegicus]

External ID: 551_Rat

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.

pIC50_min	pIC50_max	Type	Action	Reference (PubMed ID)
3.2	3.2	Channel blocker		16317109
3.5	3.5	Channel blocker		1840526,1378392

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: CHEMBL776394

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1983
Volume: 26
Issue: 7
First Page: 1014
Last Page: 1020
DOI: 10.1021/jm00361a014

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	Activity Comment
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined
-Log C	Not Determined

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: CHEMBL3137727

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (choleostasis)	=	3	references out of a total of 9
Hepatotoxicity (choleostasis)	=	3	references out of a total of 5
Hepatotoxicity (choleostasis)	=	2	references out of a total of 15
Hepatotoxicity (choleostasis)	=	10	references out of a total of 15
Hepatotoxicity (choleostasis)	=	0	references out of a total of 6
Hepatotoxicity (choleostasis)	=	6	references out of a total of 31
Hepatotoxicity (choleostasis)	=	12	references out of a total of 33
Hepatotoxicity (choleostasis)	=	1	references out of a total of 2
Hepatotoxicity (choleostasis)	=	10	references out of a total of 33
Hepatotoxicity (choleostasis)	=	1	references out of a total of 33
Hepatotoxicity (choleostasis)	=	11	references out of a total of 69
Hepatotoxicity (choleostasis)	=	0	references out of a total of 1
Hepatotoxicity (choleostasis)	=	4	references out of a total of 58
Hepatotoxicity (choleostasis)	=	55	references out of a total of 90
Hepatotoxicity (choleostasis)	=	1	references out of a total of 5
Hepatotoxicity (choleostasis)	=	0	references out of a total of 1
Hepatotoxicity (choleostasis)	=	2	references out of a total of 6
Hepatotoxicity (choleostasis)	=	0	references out of a total of 4
Hepatotoxicity (choleostasis)	=	0	references out of a total of 8
Hepatotoxicity (choleostasis)	=	0	references out of a total of 16

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

来源：ChEMBL 靶标：Nucleic Acid

External ID: CHEMBL3534425

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Target ChEMBL ID: CHEMBL345
ChEMBL Target Name: Nucleic Acid
ChEMBL Target Type: NUCLEIC-ACID - Target is DNA, RNA or PNA
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target

Standard Type	Standard Relation	Standard Value
Ratio	=	0.68

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: CHEMBL3137728

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	2	references out of a total of 69
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 27
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 13
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 132
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 23
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 9
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 34
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	21	references out of a total of 53
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 14
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 3
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 16
Hepatotoxicity (severe hepatitis)	=	14	references out of a total of 123
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 4

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: CHEMBL3137729

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 69
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 27
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 13
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 132
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 23
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 9
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 34
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 53
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 14
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 3
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 16
Hepatotoxicity (chronic liver disease)	=	6	references out of a total of 123
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 4

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: CHEMBL640133

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1983
Volume: 26
Issue: 7
First Page: 1014
Last Page: 1020
DOI: 10.1021/jm00361a014

Standard Type	Standard Relation	Standard Value
Log K	=	-0.0315
Log K	=	0.887
Log K	=	0.829
Log K	=	0.223
Log K	=	1.72
Log K	=	1.52
Log K	=	0.91
Log K	=	1.96
Log K	=	0.56
Log K	=	0.581
Log K	=	0.16
Log K	=	1.49
Log K	=	1.52
Log K	=	1.32
Log K	=	1.33
Log K	=	1.13
Log K	=	0.75
Log K	=	0.71
Log K	=	0.6
Log K	=	0.762

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: CHEMBL3137730

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Activity Comment
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 69
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 27
Hepatotoxicity (cirrhosis)	=	references out of a total of 13
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 132
Hepatotoxicity (cirrhosis)	=	references out of a total of 23
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 9
Hepatotoxicity (cirrhosis)	=	references out of a total of 34
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 53
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 14
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 3
Hepatotoxicity (cirrhosis)	=	references out of a total of 16
Hepatotoxicity (cirrhosis)	=	references out of a total of 123
Hepatotoxicity (cirrhosis)	=	references out of a total of 4

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: CHEMBL3137731

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

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	Activity Comment
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 69
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 27
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 13
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 132
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 23
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 9
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 34
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 53
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 14
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 3
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 16
Hepatotoxicity (granulomatous hepatitis)	=	5	references out of a total of 123
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 4

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: CHEMBL3137732

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 69
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 27
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 13
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 132
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 23
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 9
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 34
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 53
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 14
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 3
Hepatotoxicity (association with vascular disease)	=	1	references out of a total of 16
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 123
Hepatotoxicity (association with vascular disease)	=	2	references out of a total of 4

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: CHEMBL3283140

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 1
First Page: 53
Last Page: 58
DOI: 10.1021/jm00211a010

Standard Type	Standard Relation	Standard Value
LogD	=	-2.62
LogD	=	2.44
LogD	=	1.16
LogD	=	0.82
LogD	=	0.82
LogD	=	-1.74
LogD	=	1.58
LogD	=	1.46
LogD	=	1.39
LogD	=	2
LogD	=	1.37
LogD	=	-2.5
LogD	=	-2.09
LogD	=	-1.17
LogD	=	-1.3
LogD	=	-0.68
LogD	=	-0.96
LogD	=	0.23
LogD	=	0.58
LogD	=	1.09

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: CHEMBL3137733

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 69
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	0	references out of a total of 27
Hepatotoxicity (steatosis)	=	0	references out of a total of 13
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	1	references out of a total of 132
Hepatotoxicity (steatosis)	=	0	references out of a total of 23
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 9
Hepatotoxicity (steatosis)	=	0	references out of a total of 34
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	2	references out of a total of 53
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 14
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	0	references out of a total of 3
Hepatotoxicity (steatosis)	=	0	references out of a total of 16
Hepatotoxicity (steatosis)	=	4	references out of a total of 123
Hepatotoxicity (steatosis)	=	0	references out of a total of 4

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: cmt-p4-fda-celltiter_regid

Protocol: Native S16 cells were seeded in white solid-bottom 1536 well plates at between 500-750 cells/6uL in DMEM medium containing 10% FBS, w/o phenol red. After overnight incubation at 37 degree Celsius/5% C02, 23 nL of compounds or DMSO were delivered to each well using a pin tool, followed by 24h-incubation at 37 degree Celsius/5% C02. Then one volume of CellTiter-Glo assay reagent (Promega) was added to each well for cell viability measured by a ViewLux plate reader (PerkinElmer). The % activity was determined by normalizing to the average readings from wells containing no cells relative to DMSO-treated cells (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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, toxic compounds are ranked higher than non-toxic compounds.
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. 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	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0001640000 uM	Activity at 0.0008220000 uM	Activity at 0.00164 uM	Activity at 0.00382 uM	Activity at 0.00822 uM	Activity at 0.019 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.206 uM	Activity at 0.477 uM	Activity at 1.030 uM	Activity at 2.387 uM	Activity at 5.336 uM	Activity at 25.70 uM	Activity at 57.50 uM	Compound QC
Inactive			0							4		-5.0009			-3.8582		8.563		7.7356		-2.6063		8.8494		-2.9002	7.3097	-5.0009	QC'd by "Chemical Block"
Inactive			0		-6.3422	4.9549	0.5937	-12.6682	13.8474	4	0 0 0 0 0 0 0 0	-1.0692			12.3719		0		20.1299		23.1735		-20.7201		-28.5635	0	-1.0692	QC'd by "NIEHS"
Inactive			0		-6.9422	4.9549	0.5344	-2.6603	9	4	0 0 0 0 0 0 0 0	-2.9573			3.551		8.2018		15.5837		-3.4938		0.1855		4.8403	-11.8003	-2.9573	QC'd by "Bionet"
Inactive			0		-8.1422	0.7	0.3748	5.5	-3.3251	4	0 0 0 0 0 0 0 0	7.3531			-1.9376		3.1331		1.2319		3.9118		11.6578		0.79	4.1532	7.3531	QC'd by "Microsource"
Inactive			0		-8.3422	1.111	0.5042	8.5	-8.2077	4	0 0 0 0 0 0 0 1	-0.1414			-5.1731		4.4162		3.9999		7.965		18.5631		4.1768	4.9224	-0.1414	QC'd by "SigmaAldrich"
Cytotoxic	9.0743	38.4457	21	Complete curve; partial efficacy	-5.0422	3.6772	0.9534	-30.6184	7.8273	-1.2	0 0 0 0 0 0 0 0	-31.2048			5.9577		1.4101		15.3411		7.3181		9.3647		3.7902	-29.5419	-31.2048	QC'd by "BIOMOL"
Inactive			0							4		-1.109			3.1285		0.9551		5.4646		5.5291		-22.3079		8.6508	1.0562	-1.109	QC'd by "BIOMOL"
Inactive			0		-4.6422	2.0437	0.4724	-12.2523	4.5	4	0 0 0 0 0 0 0 0	-10.2103			-2.8783		-1.9684		8.1684		2.6522		16.1065		2.7958	-5.0963	-10.2103	QC'd by "Microsource"
Inactive			0							4		-35.0613			-10.1978		-31.4679		-21.1443		-10.6505		-13.0426		-18.8828	-22.614	-35.0613	QC'd by "SigmaAldrich"
Inactive			0							4		-0.4367			8.5443		-1.9023		0.8674		11.7037		12.9035		11.6704	0.94	-0.4367	QC'd by "BIOMOL"
Inactive			0		-8.2922	1.1	0.7007	8.5	-4.9901	4	0 0 0 0 0 0 0 1	-2.7665			-2.4917		4.5073		5.7093		9.1473		11.0943		11.5464	3.6682	-2.7665	QC'd by "Microsource"
Inactive			0							4		-23.2681	1.1336	-28.5363		5.7307		6.3285		-1.7304		2.4702		-11.2804	-23.2681			QC'd by "BIOMOL"
Inactive			0		-5.6422	4.9549	0.5184	-0.1857	7	4	0 0 0 0 0 0 0 1	7.0857			0.4478		11.2257		5.6475		8.4231		8.0861		-0.9881	0.2983	7.0857	QC'd by "BIOMOL"
Inactive			0							4		16.4068			8.4434		11.3184		21.9246		27.4441		8.8877		10.5708	22.6577	16.4068	QC'd by "BIOMOL"
Inactive			0		-8.6422	4.9549	0.9067	0.5	-21.9688	4	0 0 0 0 0 0 0 1	-18.1607			-18.3073		2.546		0.7431		-0.6442		1.951		2.9894	-3.7133	-18.1607	QC'd by "SigmaAldrich"
Inactive			0		-7.7922	4.095	0.6047	6	-4.0429	4	0 0 0 0 0 0 0 1	-6.0398			-4.2024		-3.3323		5.5617		13.545		6.7837		4.2722	0.3922	-6.0398	QC'd by "SigmaAldrich"
Inactive			0		-8.4422	3.2475	0.6851	-5.6099	21	4	0 0 0 0 0 0 0 0	0			19.0978		-3.8976		-10.2909		-16.7583		-7.9421		0	0	0	QC'd by "BIOMOL"
Inactive			0							4		8.3767			-0.8405		6.5815		14.3275		-0.0434		16.5768		1.3065	3.9966	8.3767	QC'd by "BIOMOL"
Inactive			0							4		7.778			8.1853		-2.3072		-1.0449		11.7359		6.1253		-2.3422	11.758	7.778	QC'd by "NIEHS"
Cytotoxic	32.1968	95.4725	40	Partial curve; high efficacy	-4.4922	4.9549	0.992	-92.7231	2.7494	-2.1	0 0 0 0 0 0 0 0	-88.3077			3.5692		-1.3404		3.3676		2.4201		-1.0081		6.7043	-17.8812	-88.3077	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: CHEMBL3283139

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 1
First Page: 53
Last Page: 58
DOI: 10.1021/jm00211a010

Standard Type	Standard Relation	Standard Value
LogP	=	2.26
LogP	=	2.5
LogP	=	1.16
LogP	=	3.22
LogP	=	0.9
LogP	=	1.85
LogP	=	1.96
LogP	=	1.79
LogP	=	1.46
LogP	=	1.39
LogP	=	2
LogP	=	1.37
LogP	=	1.83
LogP	=	0.23
LogP	=	0.76
LogP	=	1.39
LogP	=	1.85
LogP	=	1.83
LogP	=	1.56
LogP	=	-0.78

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: CHEMBL3137734

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 69
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 27
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 13
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 132
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 23
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 9
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 34
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 53
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 14
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 3
Hepatotoxicity (malignant tumour)	=	6	references out of a total of 16
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 123
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 4

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

来源：NCGC 靶标：Luciferase [Photinus pyralis]

External ID: adst-fluc-km-fda-o1_regid

Protocol: Three microliters/well of substrate- buffer solution (0.01 mM D-Luciferin, 0.01 mM ATP, 50 mM Tris Acetate, 10 mM Mg Acetate, 0.01% Tween-20 and 0.038% BSA final concentrations) were dispensed into white solid-bottom 1536 well plates. Compounds were transferred to the plates in 23nl, and one microliter/well luciferase enzyme-buffer solution (10 nM P. pyralis luciferase and 50 mM Tris Acetate final concentrations) was dispensed yielding a final reaction volume of 4 ul/well. Luciferase luminescence was measured by a ViewLux plate reader within 5 minutes of enzyme-buffer addition. The % activity was determined by normalizing to the average readings of PTC124 (a positive control) relative to DMSO (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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 0.00164 uM	Activity at 0.00764 uM	Activity at 0.041 uM	Activity at 0.204 uM	Activity at 1.020 uM	Activity at 5.200 uM	Activity at 24.87 uM	Activity at 58.59 uM	Compound QC
Inactive			0		-4.4922	0.3	0.5173	4	-4.6064	4	0 0 0 0 0 0 0 0	1.8042	-4.672	-4.1025	-1.8343	-3.7369	-2.9082	-0.0276	-3.2728	1.8042	QC'd by "SIGMA"
Inactive			0		-4.6922	4.045	0.3458	-8.5893	-0.5	4	0 0 0 0 0 0 0 1	-0.1897	-6.0169	-0.164	0.0158	3.9661	-1.6519	-0.5167	-6.3245	-0.1897	QC'd by "SigmaAldrich"
Inactive			0		-5.3922	4.9549	0.3662	-3.0977	2.5	4	0 0 0 0 0 0 0 1	5.4199	-1.7453	7.3603	0.462	0.523	4.8263	-1.6338	-2.9981	5.4199	QC'd by "SigmaAldrich"
Inhibitor	25.5748	105.3009	40	Partial curve; partial efficacy	-4.5922	1.1705	0.9883	-104.9617	0.3392	-2.2	0 0 0 0 0 0 0 0	-79.5165	-3.7998	1.6445	0.1696	0.2515	2.0913	-17.2656	-49.2902	-79.5165	QC'd by "SigmaAldrich"
Inactive			0		-8.7422	4.4495	0.6878	0	-6.0861	4	0 0 0 0 0 0 0 0	0.6926	-3.8217	1.1634	1.2592	-1.3109	0.3214	-1.0557	-0.3648	0.6926	QC'd by "Chembridge"
Inactive			0		-4.8922	4.9549	0.392	-0.6774	-5.296	4	0 0 0 0 0 0 0 0	-0.8427	-4.0002	-6.8367	-9.83	-2.0415	-1.9351	-6.6372	-0.5645	-0.8427	QC'd by "SigmaAldrich"
Inactive			0							4		-1.0545	-8.3192	6.6299	-1.3001	-1.3674	0.8591	-0.8748	-5.7235	-1.0545	QC'd by "SigmaAldrich"
Inactive			0		-7.0422	0.8	0.711	-0.5	-4.8961	4	0 0 0 0 0 0 0 0	0.0168	-4.0026	-5.3301	-2.4655	-2.9906	0.3651	-2.418	0.1176	0.0168	QC'd by "SigmaAldrich"
Inactive			0		-7.1922	1.4163	0.8466	-0.5	-6.1186	4	0 0 0 0 0 0 0 0	0.8131	-6.3489	-5.3075	-4.1734	-1.7501	1.2452	-2.0927	-0.9638	0.8131	QC'd by "SigmaAldrich"
Inactive			0		-4.4922	4.095	0.7889	-0.6645	-5.3293	4	0 0 0 0 0 0 0 0	-0.9704	-3.9692	-5.7573	-4.8944	-5.7829	-4.2413	-6.1078	-3.7926	-0.9704	QC'd by "SigmaAldrich"
Inactive			0		-4.9922	1.6436	0.9036	-14.2722	1.5	4	0 1 0 0 0 0 0 1	-0.7907	2.649	76.5965	-1.4303	3.1826	0.1904	-2.1374	-11.4768	-0.7907	QC'd by "Bosche"
Inactive			0		-8.6922	4.9549	0.8931	0.5	-8.9826	4	0 0 0 0 0 0 0 0	1.1921	-6.6522	1.3694	0.6742	1.1788	0.5533	0.1933	-1.4165	1.1921	QC'd by "SIGMA"
Inactive			0		-4.5422	1.6436	0.921	-23.3075	1.5	4	0 0 0 0 0 0 0 0	-17.3396	-0.1929	5.8889	1.776	-1.4891	1.5517	0.2982	-9.8359	-17.3396	QC'd by "Bosche"
Inactive			0		-8.2922	2.4729	0.4328	1.5	-4.9037	4	0 0 0 0 0 0 0 0	1.6497	-4.5031	0.0017	0.9528	5.2306	-1.0585	3.9254	-2.2697	1.6497	QC'd by "BIOMOL"
Inactive			0		-5.2422	2.4064	0.7478	-1.9233	2	4	0 0 0 0 0 0 0 0	-0.7389	0.2328	1.8033	2.3121	3.1375	2.1338	0.241	-2.8528	-0.7389	QC'd by "SigmaAldrich"
Inactive			0		-7.7922	4.9549	0.6788	-3.3068	1	4	0 0 0 0 0 0 0 1	4.3181	0.7769	1.4337	-4.839	-0.5865	-4.7983	-2.6758	-3.1585	4.3181	QC'd by "SigmaAldrich"
Inactive			0							4		1.6759	1.4738	-1.4676	-2.8837	0.649	-1.8659	-1.6878	-2.3258	1.6759	QC'd by "Tocris"
Inactive			0							4		-0.4747	0.1407	-1.5018	2.6348	-4.5811	3.188	-1.3074	0.2134	-0.4747	QC'd by "SigmaAldrich"
Inactive			0		-8.0422	4.9549	0.4559	0.3114	4	4	0 0 0 0 0 0 0 0	0.5472	4.1564	2.6823	-3.0739	0.6832	2.7894	1.3999	-0.8902	0.5472	QC'd by "SigmaAldrich"
Inactive			0		-4.3922	4.9549	0.916	14	-3.373	4	0 0 0 0 0 0 0 0	13.8005	-4.4775	-3.8406	-1.7248	-1.4762	-1.9012	-4.2409	-4.0716	13.8005	QC'd by "SigmaAldrich"

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137735

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

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	Activity Comment
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 69
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 27
Hepatotoxicity (benign tumour)	=	references out of a total of 13
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 132
Hepatotoxicity (benign tumour)	=	references out of a total of 23
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 9
Hepatotoxicity (benign tumour)	=	references out of a total of 34
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 53
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 14
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 3
Hepatotoxicity (benign tumour)	=	references out of a total of 16
Hepatotoxicity (benign tumour)	=	references out of a total of 123
Hepatotoxicity (benign tumour)	=	references out of a total of 4

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

来源：ChEMBL 靶标：Colon

External ID: CHEMBL3283141

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 1
First Page: 53
Last Page: 58
DOI: 10.1021/jm00211a010

Target ChEMBL ID: CHEMBL613623
ChEMBL Target Name: Colon
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
log%Abs	=	1.08
log%Abs	=	1.7
log%Abs	=	1.56
log%Abs	=	1.58
log%Abs	=	1.64
log%Abs	=	1.28
log%Abs	=	1.74
log%Abs	=	1.55
log%Abs	=	1.7
log%Abs	=	1.64
log%Abs	=	1.68
log%Abs	=	1
log%Abs	=	1.3
log%Abs	=	1.32
log%Abs	=	1.71
log%Abs	=	1.66
log%Abs	=	1.3
log%Abs	=	0.95
log%Abs	=	1.11
log%Abs	=	0.3

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: CHEMBL3534433

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Standard Type	Standard Relation	Standard Value
Ratio	=	1.26

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: CHEMBL3137736

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

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	Activity Comment
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes

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: CHEMBL3137737

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Activity Comment
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)

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: CHEMBL3283143

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 1
First Page: 53
Last Page: 58
DOI: 10.1021/jm00211a010

Standard Type	Standard Relation	Standard Value
pKa	=	3.8
pKa	=	0.8
pKa	=	6.5
pKa	=	2.4
pKa	=	2.2
pKa	=	2.6
pKa	=	0.2
pKa	=	3.1
pKa	=	5.8
pKa	=	1.4
pKa	=	4.3
pKa	=	3.4
pKa	=	5.4
pKa	=	1.8
pKa	=	1.5
pKa	=	1
pKa	=	1.6
pKa	=	2.8
pKa	=	4.5

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: CHEMBL3137738

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Activity Comment
Hepatotoxicity (comment)
Hepatotoxicity (comment)	I/PYRAZINAMIDE
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)	DUCTOPENIE AC_ANTI-N/-ADN
Hepatotoxicity (comment)	AC_ANTI-N
Hepatotoxicity (comment)
Hepatotoxicity (comment)	RC/NOMIFENSINE
Hepatotoxicity (comment)	RC/DESPRAMINE CHOLESTASE_PROLONGEE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	CHOLESTASE_PROLONGEE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	AC_ANTI-N/-M #CBP
Hepatotoxicity (comment)	ENCEPHALOPATHIE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	ANGIOSARCOME RC/TAMOXIFENE
Hepatotoxicity (comment)	#MNI CHOLESTASE_PROLONGEE DUCTOPENIE #CBP
Hepatotoxicity (comment)	MVO PELIOSE

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：NON-PROTEIN TARGET

External ID: CHEMBL3137739

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

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	Activity Comment
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	4 days - 26 weeks
Hepatotoxicity (time to onset)	2 weeks
Hepatotoxicity (time to onset)	3 days - 10 years
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	2 days - 6 months
Hepatotoxicity (time to onset)	1 day - 10 days
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	1 day - 1.8 years
Hepatotoxicity (time to onset)	1 week - 1 year
Hepatotoxicity (time to onset)	6 months - 5 years
Hepatotoxicity (time to onset)	3 days - 2.3 years
Hepatotoxicity (time to onset)	2 days
Hepatotoxicity (time to onset)	2 days - 9 years
Hepatotoxicity (time to onset)	5 days - 17 days
Hepatotoxicity (time to onset)	1 week
Hepatotoxicity (time to onset)	4 days - 15 years
Hepatotoxicity (time to onset)	1 day - 11 years
Hepatotoxicity (time to onset)	1 month - 3 months

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: CHEMBL3137740

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

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	Activity Comment
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic, Dose-dependant
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Dose-dependant, Reactive metabolite
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Mitochondrial toxicity
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)

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

来源：ChEMBL 靶标：Cerebrospinal fluid

External ID: CHEMBL3534163

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Target ChEMBL ID: CHEMBL613621
ChEMBL Target Name: Cerebrospinal fluid
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
AUC	=	16.4	ng.hr.mL-1

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

来源：11908 靶标：N/A

External ID: RMI-FANCM-MM2

Protocol: FP HTS. Screening took place at the University of Wisconsin Small Molecule Screening and Synthesis Facility. A master mix of RMI core complex and F-MM2 (30 microL per well) was plated in black 384 shallow well plates (ThermoFisher, Waltham, MA), using a BioTek "MicroFlo Select" reagent dispenser. Compounds were added using a Beckman FX liquid handler; 0.33 microL of 10 mM stock was added for a final compound concentration of 33 microM. MM2 and cMM2 were each added to 4 wells of master mix per plate to a final concentration of 10 muM to serve as controls. Following compound addition, plates were covered, centrifuged briefly, and incubated for 20 minutes at room temperature. FP measurements were taking using a Tecan "Safire 2" microplate reader. Instrument settings were as follows: top read, EX 470, EM 525/20, G-factor 0.89947. A suitable gain was calculated from the first plate of each day. Z' scores for were calculated for each plate; plates with Z' scores <0.5 were rerun prior to analysis.

Comment:

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4513082

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	0.24	%
Inhibition	=	4.58	%
Inhibition	=	-0.3	%
Inhibition	=	-0.3	%
Inhibition	=	-0.04	%
Inhibition	=	-0.04	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	-0.27	%
Inhibition	=	-0.27	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	14.41	%
Inhibition	=	0.39	%

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

来源：NCGC 靶标：peripheral myelin protein 22 [Rattus norvegicus]

External ID: cmt-p4-fluc-fda_regid

Protocol: S16 Schwann cell PMP22 intronic element firefly luciferase assay
The FLuc-expressing S16 cells were seeded in white solid 1536-well plates at between 500-750 cells/4uL in DMEM medium containing 10% FBS, w/o phenol red. After overnight incubation at 37 degree Celsius/5% C02, 23 nL of compounds or DMSO were delivered to each well using a pin tool, followed by 24h-incubation at 37 degree Celsius/5% C02. Then 4 uL ONE-Glo luminescent substrate mix (Promega) was added to each well. Luminescence was measured on a ViewLux plate reader (Perkin Elmer). The % activity was determined by normalizing to the average readings of PTC124 (a positive control) - treated cells relative to DMSO-treated cells (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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 0.0001640000 uM	Activity at 0.0008220000 uM	Activity at 0.00164 uM	Activity at 0.00382 uM	Activity at 0.00822 uM	Activity at 0.019 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.206 uM	Activity at 0.477 uM	Activity at 1.030 uM	Activity at 2.387 uM	Activity at 5.336 uM	Activity at 25.70 uM	Activity at 57.50 uM	Compound QC
Inactive			0							4		7.7203			0.8659		-2.6316		26.4627		-3.533		5.7005		5.6162	-6.8909	7.7203	QC'd by "Chemical Block"
Inactive			0		-8.0922	3.5117	0.3502	-0.7805	8	4	0 0 0 0 0 0 0 0	3.214			7.7006		3.7655		-1.8745		-5.0914		7.2979		-5.6504	-1.1946	3.214	QC'd by "NIEHS"
Activator	0.5725	145.5428	0	Complete curve; high efficacy	-6.2422	1.2876	0.9301	135.9892	-9.5536	1.1	0 0 0 0 0 0 0 1	16.8036			-10.5414		3.5227		-23.5094		34.6481		76.9926		154.1828	115.5544	16.8036	QC'd by "Bionet"
Inactive			0		-6.9422	4.9549	0.8667	-7.5292	18	4	0 0 0 0 0 0 0 0	-3.3024			17.3064		14.5852		21.5063		-6.9554		-17.5244		-6.2651	-1.7153	-3.3024	QC'd by "Microsource"
Inactive			0		-6.4922	0.9	0.6139	2.5316	18.5	4	0 0 0 0 0 0 0 0	5.1639			16.2095		19.9726		15.5994		16.4813		-1.2237		12.171	0.9656	5.1639	QC'd by "SigmaAldrich"
Inhibitor	11.4239	77.2121	62	Complete curve; partial efficacy	-4.9422	4.9549	0.9484	-72.3767	4.8355	-1.2	0 0 0 0 0 0 0 0	-66.3403			3.8942		-8.8439		-0.4999		16.4526		8.3629		9.8573	-76.8381	-66.3403	QC'd by "BIOMOL"
Inactive			0		-7.9922	4.9549	0.7274	13	-6.9723	4	0 0 0 0 0 0 0 0	15.738			-7.0603		-1.3936		21.1897		4.477		10.397		15.2835	9.8639	15.738	QC'd by "BIOMOL"
Inactive			0		-4.3922	4.9549	0.6125	-10.6958	12.5	4	0 0 0 0 0 0 0 0	-8.9132			8.4403		6.1714		23.0296		6.1299		17.1447		11.5738	13.1002	-8.9132	QC'd by "Microsource"
Inactive			0							4		-4.4526			-4.0128		-7.7883		1.7483		-10.2179		-16.325		-24.6675	-1.5165	-4.4526	QC'd by "SigmaAldrich"
Inhibitor	16.1366	111.3566	10	Single point of activity	-4.7922	4.9549	0.9134	-102.985	8.3716	-3	0 0 0 0 0 0 0 1	-16.7703			7.2324		26.7976		-2.6004		-8.5001		9.3855		17.0307	-92.7972	-16.7703	QC'd by "BIOMOL"
Inhibitor	16.1366	81.6141	41	Partial curve; partial efficacy	-4.7922	1.6259	0.9436	-75.6141	6	-2.2	0 0 0 0 0 0 0 0	-70.2839			8.9295		16.981		-8.2447		4.5667		8.2089		-8.3819	-47.4244	-70.2839	QC'd by "Microsource"
Inactive			0		-5.5922	4.4495	0.4256	-9.8853	11.7196	4	0 0 0 0 0 0 0 0	-9.0711	12.7814	0.9511		5.706		13.558		6.6269		32.027		0.4458	-9.0711			QC'd by "BIOMOL"
Activator	0.0573	21.5926	0	Complete curve; partial efficacy; poor fit	-7.2422	4.9549	0.8322	21.5	-0.0926	1.4	0 0 0 0 0 0 0 1	-1.2243			1.1667		-1.3272		4.1342		30.1832		19.8191		21.7665	13.8201	-1.2243	QC'd by "BIOMOL"
Inhibitor	18.1056	52.2807	21	Partial curve; partial efficacy	-4.7422	3.6772	0.9826	-47.7807	4.5	-2.2	0 0 0 0 0 0 0 0	-49.9318			3.865		1.6464		10.7555		2.5515		4.5366		3.2482	-35.6751	-49.9318	QC'd by "BIOMOL"
Inhibitor	22.7936	73.3833	20	Partial curve; partial efficacy	-4.6422	1.8579	0.9044	-52.4095	20.9738	-2.2	0 0 0 0 0 0 0 0	-41.3281			31.8304		19.6212		31.1109		13.0203		8.6373		15.6851	-19.835	-41.3281	QC'd by "SigmaAldrich"
Activator	40.5334	44.5111	0	Single point of activity	-4.3922	4.9549	0.6438	48.5421	4.0309	3	1 0 0 0 0 0 0 0	45.2882			29.6664		8.604		8.8809		-7.1595		25.279		2.3296	6.1387	45.2882	QC'd by "SigmaAldrich"
Activator	40.5334	44.6334	0	Single point of activity	-4.3922	4.9549	0.7316	47.1161	2.4827	3	0 0 0 0 0 0 0 0	46.3026			7.4755		-0.758		19.2752		5.2093		10.4838		-1.8362	1.183	46.3026	QC'd by "BIOMOL"
Inactive			0							4		-0.5052			-7.6408		-15.7325		-0.3027		-1.2325		-21.3639		-9.9587	-7.7655	-0.5052	QC'd by "BIOMOL"
Inactive			0							4		-12.3719			-13.0834		-12.0648		-10.9788		-16.5816		-4.4563		2.3382	-18.163	-12.3719	QC'd by "NIEHS"
Inhibitor	28.6954	94.1886	40	Partial curve; high efficacy	-4.5422	3.99	0.9769	-86.6886	7.5	-2.1	0 0 0 0 0 0 0 0	-81.4072			5.6656		4.9766		14.4751		4.16		0.7612		14.9064	-28.9281	-81.4072	QC'd by "BIOMOL"

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

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

External ID: PolK100

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

Comment: Compound Ranking:

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

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

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL938588

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2009
Volume: 17
Issue: 2
First Page: 896
Last Page: 904
DOI: 10.1016/j.bmc.2008.11.040

Standard Type	Standard Relation	Standard Value
log Ks	=	2.33
log Ks	=	2.76
log Ks	=	1.76
log Ks	=	1.78
log Ks	=	1.97
log Ks	=	2.52
log Ks	=	3.28
log Ks	=	2.71
log Ks	=	3.22
log Ks	=	1.78
log Ks	=	3.01
log Ks	=	3.07
log Ks	=	3.08
log Ks	=	1.98
log Ks	=	2.32
log Ks	=	2.2
log Ks	=	2.67
log Ks	=	2.69
log Ks	=	1.73
log Ks	=	1.97

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

来源：ChEMBL 靶标：Cerebrospinal fluid

External ID: CHEMBL3534171

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Target ChEMBL ID: CHEMBL613621
ChEMBL Target Name: Cerebrospinal fluid
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
AUC	=	16.6	ng.hr.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: CHEMBL3255140

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 11
First Page: 1301
Last Page: 1306
DOI: 10.1021/jm00197a005

Standard Type	Standard Relation	Standard Value
Retention_index	=	760
Retention_index	=	732
Retention_index	=	604
Retention_index	=	776
Retention_index	=	523
Retention_index	=	423
Retention_index	=	728
Retention_index	=	686
Retention_index	=	681
Retention_index	=	648
Retention_index	=	600
Retention_index	=	552
Retention_index	=	532
Retention_index	=	511
Retention_index	=	616
Retention_index	=	606
Retention_index	=	530
Retention_index	=	610
Retention_index	=	53
Retention_index	=	565

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: CHEMBL3255143

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 11
First Page: 1301
Last Page: 1306
DOI: 10.1021/jm00197a005

Standard Type	Standard Relation	Standard Value
LogP	=	3.2
LogP	=	3
LogP	=	1.86
LogP	=	2.19
LogP	=	1.42
LogP	=	0.65
LogP	=	2.15
LogP	=	1.95
LogP	=	1.95
LogP	=	1.92
LogP	=	1.45
LogP	=	1.15
LogP	=	1.21
LogP	=	1.05
LogP	=	1.45
LogP	=	1.65
LogP	=	-1.35

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: CHEMBL813886

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1997
Volume: 40
Issue: 11
First Page: 1668
Last Page: 1681
DOI: 10.1021/jm960733n

Standard Type	Standard Relation	Standard Value
TI	=	3.7
TI	=	3.5
TI	=	24
TI	=	13
TI	=	4
TI	=	4.6
TI	=	4.3
TI	=	6.1

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

来源：ChEMBL 靶标：Homo sapiens

External ID: CHEMBL1035433

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 15
First Page: 4844
Last Page: 4852
DOI: 10.1021/jm900403j

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
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
CL	=	4.7	mL.min-1.kg-1
CL	=	18	mL.min-1.kg-1
CL	=	3.5	mL.min-1.kg-1
CL	=	1.3	mL.min-1.kg-1
CL	=	5.1	mL.min-1.kg-1
CL	=	2.4	mL.min-1.kg-1
CL	=	8.3	mL.min-1.kg-1
CL	=	13	mL.min-1.kg-1
CL	=	16	mL.min-1.kg-1
CL	=	0.38	mL.min-1.kg-1
CL	=	13	mL.min-1.kg-1
CL	=	15	mL.min-1.kg-1
CL	=	0.7	mL.min-1.kg-1
CL	=	20	mL.min-1.kg-1
CL	=	0.65	mL.min-1.kg-1
CL	=	2.1	mL.min-1.kg-1
CL	=	13	mL.min-1.kg-1
CL	=	2.5	mL.min-1.kg-1
CL	=	12	mL.min-1.kg-1
CL	=	1.83	mL.min-1.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：Homo sapiens

External ID: CHEMBL1035434

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 15
First Page: 4844
Last Page: 4852
DOI: 10.1021/jm900403j

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
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
CL_renal	=	0.19	mL.min-1.kg-1
CL_renal	=	3	mL.min-1.kg-1
CL_renal	=	2.7	mL.min-1.kg-1
CL_renal	=	0.2	mL.min-1.kg-1
CL_renal	=	3.83	mL.min-1.kg-1
CL_renal	=	1.49	mL.min-1.kg-1
CL_renal	=	6.9	mL.min-1.kg-1
CL_renal	=	0.26	mL.min-1.kg-1
CL_renal	=	0.03	mL.min-1.kg-1
CL_renal	=	0	mL.min-1.kg-1
CL_renal	=	0.65	mL.min-1.kg-1
CL_renal	=	0.6	mL.min-1.kg-1
CL_renal	=	0.01	mL.min-1.kg-1
CL_renal	=	2.44	mL.min-1.kg-1
CL_renal	=	0.64	mL.min-1.kg-1
CL_renal	=	0.92	mL.min-1.kg-1
CL_renal	=	9.23	mL.min-1.kg-1
CL_renal	=	2.5	mL.min-1.kg-1
CL_renal	=	0.24	mL.min-1.kg-1
CL_renal	=	1.7	mL.min-1.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：Phospholipidosis

External ID: CHEMBL1697855

Protocol: N/A

Comment: Journal: Toxicol Mech Methods
Year: 2008
Volume: 18
Issue: 2
First Page: 217
Last Page: 227
DOI: 10.1080/15376510701857262

Target ChEMBL ID: CHEMBL1626541
ChEMBL Target Name: Phospholipidosis
ChEMBL Target Type: PHENOTYPE - Target is a biological phenotype or process
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Phospholipidosis	Negative: confirmed by electron microscopy
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Positive: weak inducer based on presence of foamy macrophages and cytoplasmic vacuolations
Phospholipidosis	Positive: weak inducer based on presence of foamy macrophages and cytoplasmic vacuolations
Phospholipidosis	Positive: strong inducer confirmed by electron microscopy
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Negative: confirmed by electron microscopy
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Positive: strong inducer confirmed by electron microscopy
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD
Phospholipidosis	Positive: weak inducer based on presence of foamy macrophages and cytoplasmic vacuolations
Phospholipidosis	Positive: weak inducer based on presence of foamy macrophages and cytoplasmic vacuolations
Phospholipidosis	Negative: confirmed by electron microscopy
Phospholipidosis	Positive: weak inducer based on presence of foamy macrophages and cytoplasmic vacuolations
Phospholipidosis	Negative: confirmed by electron microscopy
Phospholipidosis	Negative: based on the absence of positive reported data from WMDD

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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL3534147

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2012
Volume: 40
Issue: 11
First Page: 2162
Last Page: 2173
DOI: 10.1124/dmd.112.046391

Target ChEMBL ID: CHEMBL613652
ChEMBL Target Name: Plasma
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
AUC	=	216	ng.hr.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：Mus musculus

External ID: CHEMBL724122

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1997
Volume: 40
Issue: 11
First Page: 1668
Last Page: 1681
DOI: 10.1021/jm960733n

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
SD	=	3.9	min
SD	=	3.1	min
SD	=	1.7	min
SD	=	7.9	min
SD	=	10.6	min
SD	=	13.6	min
SD	=	3.7	min
SD	=	7.6	min
SD	=	14.7	min
SD	=	3.6	min

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

来源：ChEMBL 靶标：Oryctolagus cuniculus

External ID: CHEMBL882673

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1983
Volume: 26
Issue: 7
First Page: 1014
Last Page: 1020
DOI: 10.1021/jm00361a014

Target ChEMBL ID: CHEMBL374
ChEMBL Target Name: Oryctolagus cuniculus
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
-Log C	=	4.15
-Log C	=	3.98
-Log C	=	4.74
-Log C	=	3.32
-Log C	=	3.09
-Log C	=	4.2
-Log C	=	4.05
-Log C	=	4.37
-Log C	=	3.63
-Log C	=	3.6
-Log C	=	3.12
-Log C	=	3.54
-Log C	=	3.63

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: CHEMBL1798346

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2008
Volume: 43
Issue: 3
First Page: 478
Last Page: 485
DOI: 10.1016/j.ejmech.2007.04.002

Standard Type	Standard Relation	Standard Value
logP(lung)	=	0.32
logP(lung)	=	-0.48
logP(lung)	=	2.11
logP(lung)	=	0.52
logP(lung)	=	-0.1
logP(lung)	=	-0.72
logP(lung)	=	1.69
logP(lung)	=	0.08
logP(lung)	=	-0.08
logP(lung)	=	1.24
logP(lung)	=	0
logP(lung)	=	0.45
logP(lung)	=	1.61
logP(lung)	=	1.13
logP(lung)	=	0.58
logP(lung)	=	1.43
logP(lung)	=	1.01
logP(lung)	=	-0.38
logP(lung)	=	0.35
logP(lung)	=	0.44

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: CHEMBL1614670

Protocol: N/A

Comment: Journal: Drug Metab Dispos
Year: 2008
Volume: 36
Issue: 7
First Page: 1385
Last Page: 1405
DOI: 10.1124/dmd.108.020479

Standard Type	Standard Relation	Standard Value	Standard Units
Vdss	=	0.73	L.kg-1
Vdss	=	2.6	L.kg-1
Vdss	=	1.6	L.kg-1
Vdss	=	0.096	L.kg-1
Vdss	=	0.32	L.kg-1
Vdss	=	1.6	L.kg-1
Vdss	=	2.1	L.kg-1
Vdss	=	6.1	L.kg-1
Vdss	=	1.9	L.kg-1
Vdss	=	12	L.kg-1
Vdss	=	0.8	L.kg-1
Vdss	=	1	L.kg-1
Vdss	=	3.1	L.kg-1
Vdss	=	3.2	L.kg-1
Vdss	=	1.2	L.kg-1
Vdss	=	13	L.kg-1
Vdss	=	45	L.kg-1
Vdss	=	0.37	L.kg-1
Vdss	=	1.5	L.kg-1
Vdss	=	4.1	L.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: CHEMBL1614671

Protocol: N/A

Comment: Journal: Drug Metab Dispos
Year: 2008
Volume: 36
Issue: 7
First Page: 1385
Last Page: 1405
DOI: 10.1124/dmd.108.020479

Standard Type	Standard Relation	Standard Value	Standard Units
CL	=	4.7	mL.min-1.kg-1
CL	=	18	mL.min-1.kg-1
CL	=	2.5	mL.min-1.kg-1
CL	=	1.3	mL.min-1.kg-1
CL	=	5.1	mL.min-1.kg-1
CL	=	2.4	mL.min-1.kg-1
CL	=	8.3	mL.min-1.kg-1
CL	=	9.7	mL.min-1.kg-1
CL	=	31	mL.min-1.kg-1
CL	=	13	mL.min-1.kg-1
CL	=	16	mL.min-1.kg-1
CL	=	0.38	mL.min-1.kg-1
CL	=	13	mL.min-1.kg-1
CL	=	15	mL.min-1.kg-1
CL	=	0.7	mL.min-1.kg-1
CL	=	8.2	mL.min-1.kg-1
CL	=	20	mL.min-1.kg-1
CL	=	0.65	mL.min-1.kg-1
CL	=	2.1	mL.min-1.kg-1
CL	=	13	mL.min-1.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：NON-PROTEIN TARGET

External ID: CHEMBL1614672

Protocol: N/A

Comment: Journal: Drug Metab Dispos
Year: 2008
Volume: 36
Issue: 7
First Page: 1385
Last Page: 1405
DOI: 10.1124/dmd.108.020479

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
Fu	=	0.06
Fu	=	0.95
Fu	=	0.75
Fu	=	0.01
Fu	=	0.62
Fu	=	0.73
Fu	=	0.7
Fu	=	0.8
Fu	=	0.72
Fu	=	0.075
Fu	=	0.58
Fu	=	0.023
Fu	=	0.88
Fu	=	0.18
Fu	=	0.01
Fu	=	0.029
Fu	=	0.25
Fu	=	0.04
Fu	=	0.5
Fu	=	0.18

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: CHEMBL1614673

Protocol: N/A

Comment: Journal: Drug Metab Dispos
Year: 2008
Volume: 36
Issue: 7
First Page: 1385
Last Page: 1405
DOI: 10.1124/dmd.108.020479

Standard Type	Standard Relation	Standard Value	Standard Units
MRT	=	2.6	hr
MRT	=	2.4	hr
MRT	=	11	hr
MRT	=	1.2	hr
MRT	=	1	hr
MRT	=	11	hr
MRT	=	4.2	hr
MRT	=	10	hr
MRT	=	1	hr
MRT	=	15	hr
MRT	=	1	hr
MRT	=	44	hr
MRT	=	4	hr
MRT	=	3.6	hr
MRT	=	27	hr
MRT	=	26	hr
MRT	=	38	hr
MRT	=	9.5	hr
MRT	=	12	hr
MRT	=	5.3	hr

Standard Type	Standard Relation	Standard Value
pKa	=	3.8
pKa	=	0.8
pKa	=	6.5
pKa	=	2.4
pKa	=	2.2
pKa	=	2.6
pKa	=	0.2
pKa	=	3.1
pKa	=	5.8
pKa	=	1.4
pKa	=	4.3
pKa	=	3.4
pKa	=	5.4
pKa	=	1.8
pKa	=	1.5
pKa	=	1
pKa	=	1.6
pKa	=	2.8
pKa	=	4.5

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Standard Type	Standard Relation	Standard Value	Standard Units
MRT	=	2.6	hr
MRT	=	2.4	hr
MRT	=	11	hr
MRT	=	1.2	hr
MRT	=	1	hr
MRT	=	11	hr
MRT	=	4.2	hr
MRT	=	10	hr
MRT	=	1	hr
MRT	=	15	hr
MRT	=	1	hr
MRT	=	44	hr
MRT	=	4	hr
MRT	=	3.6	hr
MRT	=	27	hr
MRT	=	26	hr
MRT	=	38	hr
MRT	=	9.5	hr
MRT	=	12	hr
MRT	=	5.3	hr

Standard Type	Standard Relation	Standard Value
pKa	=	3.8
pKa	=	0.8
pKa	=	6.5
pKa	=	2.4
pKa	=	2.2
pKa	=	2.6
pKa	=	0.2
pKa	=	3.1
pKa	=	5.8
pKa	=	1.4
pKa	=	4.3
pKa	=	3.4
pKa	=	5.4
pKa	=	1.8
pKa	=	1.5
pKa	=	1
pKa	=	1.6
pKa	=	2.8
pKa	=	4.5

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Standard Type	Standard Relation	Standard Value	Standard Units
MRT	=	2.6	hr
MRT	=	2.4	hr
MRT	=	11	hr
MRT	=	1.2	hr
MRT	=	1	hr
MRT	=	11	hr
MRT	=	4.2	hr
MRT	=	10	hr
MRT	=	1	hr
MRT	=	15	hr
MRT	=	1	hr
MRT	=	44	hr
MRT	=	4	hr
MRT	=	3.6	hr
MRT	=	27	hr
MRT	=	26	hr
MRT	=	38	hr
MRT	=	9.5	hr
MRT	=	12	hr
MRT	=	5.3	hr

76-75-5 靶点实验数据

Standard Type	Standard Relation	Standard Value
pKa	=	3.8
pKa	=	0.8
pKa	=	6.5
pKa	=	2.4
pKa	=	2.2
pKa	=	2.6
pKa	=	0.2
pKa	=	3.1
pKa	=	5.8
pKa	=	1.4
pKa	=	4.3
pKa	=	3.4
pKa	=	5.4
pKa	=	1.8
pKa	=	1.5
pKa	=	1
pKa	=	1.6
pKa	=	2.8
pKa	=	4.5

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Standard Type	Standard Relation	Standard Value	Standard Units
MRT	=	2.6	hr
MRT	=	2.4	hr
MRT	=	11	hr
MRT	=	1.2	hr
MRT	=	1	hr
MRT	=	11	hr
MRT	=	4.2	hr
MRT	=	10	hr
MRT	=	1	hr
MRT	=	15	hr
MRT	=	1	hr
MRT	=	44	hr
MRT	=	4	hr
MRT	=	3.6	hr
MRT	=	27	hr
MRT	=	26	hr
MRT	=	38	hr
MRT	=	9.5	hr
MRT	=	12	hr
MRT	=	5.3	hr