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

来源：ChEMBL 靶标：Beta-1 adrenergic receptor

External ID: CHEMBL4397555

Protocol: N/A

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

Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 10
First Page: 5111
Last Page: 5131
DOI: 10.1021/acs.jmedchem.9b00349

Target ChEMBL ID: CHEMBL3440
ChEMBL Target Name: Beta-1 adrenergic 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
0.22	Ki	=	220	nM
0.16	Ki	=	160	nM
0.012	Ki	=	12	nM
1.2	Ki	=	1200	nM

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

来源：ChEMBL 靶标：Beta-2 adrenergic receptor

External ID: CHEMBL4397556

Protocol: N/A

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

Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 10
First Page: 5111
Last Page: 5131
DOI: 10.1021/acs.jmedchem.9b00349

Target ChEMBL ID: CHEMBL210
ChEMBL Target Name: Beta-2 adrenergic 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
0.046	Ki	=	46	nM
0.097	Ki	=	97	nM
0.021	Ki	=	21	nM
0.7	Ki	=	700	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL943949

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2008
Volume: 51
Issue: 3
First Page: 396
Last Page: 399
DOI: 10.1021/jm7014809

Standard Type	Standard Relation	Standard Value
LogP	=	2.2
LogP	=	3.4
LogP	=	3.4
LogP	=	2.9
LogP	=	1.9
LogP	=	2.6
LogP	=	2.1
LogP	=	2
LogP	=	3.7
LogP	=	3.9
LogP	=	4.4
LogP	=	3.8
LogP	=	3.4
LogP	=	4.7
LogP	=	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: CHEMBL2449007

Protocol: N/A

Comment: Journal: Pharm Res
Year: 2013
DOI: 10.1007/s11095-013-1232-z

Standard Type	Standard Value	Activity Comment
pKa	8.11	Basic pKa
pKa	8.31	Basic pKa
pKa	6.01	Acidic pKa
pKa	4.42	Acidic pKa
pKa	6.16	Acidic pKa
pKa	8.62	Basic pKa
pKa	6.23	Acidic pKa
pKa	8.51	Basic pKa
pKa	9.51	Basic pKa
pKa	9.56	Basic pKa
pKa	9.51	Basic pKa
pKa	2.65	Acidic pKa
pKa	8.02	Basic pKa
pKa	9.54	Basic pKa
pKa	3.5	Acidic pKa
pKa	2.88	Acidic pKa
pKa	9.53	Basic pKa
pKa	3.52	Acidic pKa
pKa	7.9	Basic pKa
pKa	10.13	Basic pKa

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: CHEMBL969649

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 10
First Page: 3416
Last Page: 3419
DOI: 10.1021/jm9003945

Standard Type	Standard Relation	Standard Value
log K	=	-0.02
log K	=	1.1
log K	=	2.02
log K	=	0.42
log K	=	2.71
log K	=	1.19
log K	=	2.74
log K	=	0.76
log K	=	0.9
log K	=	1.63
log K	=	2.6
log K	=	0.756
log K	=	1.43
log K	=	1.05
log K	=	-0.27
log K	=	1.26
log K	=	1.3
log K	=	3.1
log K	=	0.43
log K	=	0.26

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: CHEMBL968870

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2008
Volume: 51
Issue: 16
First Page: 5093
Last Page: 5100
DOI: 10.1021/jm800227h

Standard Type	Standard Relation	Standard Value
LogP	=	2.2
LogP	=	1.36

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: CHEMBL969646

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2009
Volume: 52
Issue: 10
First Page: 3416
Last Page: 3419
DOI: 10.1021/jm9003945

Standard Type	Standard Relation	Standard Value
logPc	=	-1.1
logPc	=	0.25
logPc	=	0.78
logPc	=	-0.94
logPc	=	-1.32
logPc	=	-0.13
logPc	=	-0.5
logPc	=	1.92
logPc	=	0.77
logPc	=	1.32
logPc	=	-0.26

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

来源：ChEMBL 靶标：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4523582
ChEMBL Target Name: Replicase polyprotein 1ab
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	13.77	%
Inhibition	=	2.35	%
Inhibition	=	21.17	%
Inhibition	=	18.36	%
Inhibition	=	5.381	%
Inhibition	=	18.17	%
Inhibition	=	10.15	%
Inhibition	=	29.56	%
Inhibition	=	18.27	%
Inhibition	=	11.42	%
Inhibition	=	15.4	%
Inhibition	=	7.437	%
Inhibition	=	-3.216	%
Inhibition	=	18	%
Inhibition	=	1.021	%
Inhibition	=	16.4	%
Inhibition	=	2.544	%
Inhibition	=	19.11	%
Inhibition	=	26.15	%
Inhibition	=	5.133	%

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: CHEMBL969645

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 10
First Page: 3416
Last Page: 3419
DOI: 10.1021/jm9003945

Standard Type	Standard Relation	Standard Value
pKa	=	3.4
pKa	=	9.63
pKa	=	9.59
pKa	=	9.54
pKa	=	9.53
pKa	=	7.9
pKa	=	9.53
pKa	=	9.54
pKa	=	9.95
pKa	=	10.77
pKa	=	9.57
pKa	=	9
pKa	=	8.49
pKa	=	9.92
pKa	=	7.97
pKa	=	9.02
pKa	=	0.92
pKa	=	9.52
pKa	=	9.92
pKa	=	9.54

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

来源：ChEMBL 靶标：Dynamin-1

External ID: CHEMBL5356087

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2023
Volume: 247
First Page: 115001
Last Page: 115001
DOI: 10.1016/j.ejmech.2022.115001

Target ChEMBL ID: CHEMBL4958
ChEMBL Target Name: Dynamin-1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
56.7	IC50	=	56700	nM
97.4	IC50	=	97400	nM
1.5	IC50	=	1500	nM
15.5	IC50	=	15500	nM
20.7	IC50	=	20700	nM
17.2	IC50	=	17200	nM
34.9	IC50	=	34900	nM
18.3	IC50	=	18300	nM
1	IC50	=	1000	nM
12.2	IC50	=	12200	nM
9.8	IC50	=	9800	nM
13.5	IC50	=	13500	nM
28.4	IC50	=	28400	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL969648

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 10
First Page: 3416
Last Page: 3419
DOI: 10.1021/jm9003945

Standard Type	Standard Relation	Standard Value
log K	=	0.14
log K	=	-0.27
log K	=	-0.36
log K	=	0.56
log K	=	-0.19
log K	=	1.15
log K	=	0.33
log K	=	-0.4
log K	=	0.08
log K	=	0.08
log K	=	0.16
log K	=	0.29
log K	=	-0.34
log K	=	-0.26
log K	=	0.48
log K	=	-0.07
log K	=	-0.18
log K	=	-0.2
log K	=	-0.23
log K	=	0.57

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: CHEMBL5356088

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2023
Volume: 247
First Page: 115001
Last Page: 115001
DOI: 10.1016/j.ejmech.2022.115001

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
51.9	IC50	=	51900	nM
47.9	IC50	=	47900	nM
6.9	IC50	=	6900	nM
18.2	IC50	=	18200	nM
27.3	IC50	=	27300	nM
9.5	IC50	=	9500	nM
16.8	IC50	=	16800	nM
31.6	IC50	=	31600	nM
3.4	IC50	=	3400	nM
10.2	IC50	=	10200	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL969647

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2009
Volume: 52
Issue: 10
First Page: 3416
Last Page: 3419
DOI: 10.1021/jm9003945

Standard Type	Standard Relation	Standard Value
LogP	=	1.34
LogP	=	1.95
LogP	=	3.1
LogP	=	0.22
LogP	=	3.48
LogP	=	0.21
LogP	=	2.49
LogP	=	2.33
LogP	=	2.12
LogP	=	1.83
LogP	=	2.71
LogP	=	0.97
LogP	=	2.51
LogP	=	2.03
LogP	=	-0.86
LogP	=	2.02
LogP	=	2.71
LogP	=	4.11
LogP	=	1.91
LogP	=	0.29

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: CHEMBL4303810

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	Activity Comment
Hit score	=	0.07667
Hit score	=	0.08432
Hit score	=	0.03233
Hit score	=	0.1032	N=2 (0.182401631,0.023899107)
Hit score	=	0.0587
Hit score	=	0.04532
Hit score	=	0.1213
Hit score	=	0.1255
Hit score	=	0.1871
Hit score	=	0.2217
Hit score	=	0.1243
Hit score	=	0.1603
Hit score	=	0.2724
Hit score	=	0.3773
Hit score	=	0.1041
Hit score	=	0.2216
Hit score	=	0.6828
Hit score	=	0.3285
Hit score	=	0.1291
Hit score	=	0.1698

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4728178

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 17
First Page: 9284
Last Page: 9299
DOI: 10.1021/acs.jmedchem.0c00433

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.78	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1

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

来源：ChEMBL 靶标：Erythrocyte

External ID: CHEMBL4728181

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 17
First Page: 9284
Last Page: 9299
DOI: 10.1021/acs.jmedchem.0c00433

Target ChEMBL ID: CHEMBL4296518
ChEMBL Target Name: Erythrocyte
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	Standard Units	Activity Comment
HC50				Not Determined
HC50	>	200	ug ml-1
HC50	>	200	ug ml-1
HC50	>	200	ug ml-1

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808149

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-13.63	%	Outside typical range
Inhibition	=	-37.85	%	Outside typical range
Inhibition	=	-31.68	%	Outside typical range
Inhibition	=	-40.84	%	Outside typical range
Inhibition	=	-33.51	%	Outside typical range
Inhibition	=	-11.71	%	Outside typical range
Inhibition	=	-12.48	%	Outside typical range
Inhibition	=	8.75	%
Inhibition	=	-57.22	%	Outside typical range
Inhibition	=	-43.91	%	Outside typical range
Inhibition	=	-42.06	%	Outside typical range
Inhibition	=	25.26	%
Inhibition	=	31.78	%
Inhibition	=	-63.83	%	Outside typical range
Inhibition	=	1.14	%
Inhibition	=	-17.63	%	Outside typical range
Inhibition	=	14.49	%
Inhibition	=	3.28	%
Inhibition	=	10.08	%
Inhibition	=	13.93	%

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808150

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	-7.39	%
Inhibition	=	-3.08	%
Inhibition	=	97.8	%
Inhibition	=	-9.09	%
Inhibition	=	47.05	%
Inhibition	=	-5.94	%
Inhibition	=	-0.48	%
Inhibition	=	-2.98	%
Inhibition	=	1.42	%
Inhibition	=	12.25	%
Inhibition	=	-2.13	%
Inhibition	=	-4.43	%
Inhibition	=	4.53	%
Inhibition	=	-5.82	%
Inhibition	=	10.36	%
Inhibition	=	-1.3	%
Inhibition	=	12.9	%
Inhibition	=	-3.37	%
Inhibition	=	3.17	%
Inhibition	=	-0.97	%

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4728179

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 17
First Page: 9284
Last Page: 9299
DOI: 10.1021/acs.jmedchem.0c00433

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	1.56	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4728180

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 17
First Page: 9284
Last Page: 9299
DOI: 10.1021/acs.jmedchem.0c00433

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	1.56	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1
MIC	>	50	ug.mL-1

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

来源：ChEMBL 靶标：SK-MEL-5

External ID: CHEMBL4629071

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 9
First Page: 115404
Last Page: 115404
DOI: 10.1016/j.bmc.2020.115404

Target ChEMBL ID: CHEMBL614922
ChEMBL Target Name: SK-MEL-5
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
13.73	IC50	=	13730	nM
100	IC50	>	100000	nM
12.01	IC50	=	12010	nM
17.02	IC50	=	17020	nM
4.72	IC50	=	4720	nM

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

来源：ChEMBL 靶标：A-375

External ID: CHEMBL4629073

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 9
First Page: 115404
Last Page: 115404
DOI: 10.1016/j.bmc.2020.115404

Target ChEMBL ID: CHEMBL613859
ChEMBL Target Name: A-375
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
13.01	IC50	=	13010	nM
100	IC50	>	100000	nM
10.98	IC50	=	10980	nM
16.33	IC50	=	16330	nM
2.31	IC50	=	2310	nM

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

来源：ChEMBL 靶标：SK-MEL-28

External ID: CHEMBL4629072

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 9
First Page: 115404
Last Page: 115404
DOI: 10.1016/j.bmc.2020.115404

Target ChEMBL ID: CHEMBL614919
ChEMBL Target Name: SK-MEL-28
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
15.55	IC50	=	15550	nM
100	IC50	>	100000	nM
11.88	IC50	=	11880	nM
18.53	IC50	=	18530	nM
3.8	IC50	=	3800	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL632784

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.81
LogD	=	2.5

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

来源：IUPHAR-DB 靶标：beta3-adrenoceptor (Adrenoceptors) [Mus musculus]

External ID: 30_Mouse

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	pEC50_min	pEC50_max	Type	Action	Reference (PubMed ID)
		9.3	9.4			Agonist	Partial agonist	14744619
7	7					Antagonist	Antagonist	14744619
				7.1	7.1	Agonist	Agonist	11959793
6.5	6.6					Antagonist	Antagonist	14744619
5.9	5.9			8.7	9.8	Agonist	Agonist	17717109,16601951
6.8	6.8					Agonist	Partial agonist	8719421
6.5	6.5					Agonist	Full agonist	8719421
4.2	5.3					Agonist	Full agonist	8719421,14744619
7.7	7.7					Agonist	Full agonist	8719421
6.2	6.3					Antagonist	Antagonist	14744619

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: CHEMBL632785

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.81
LogD	=	2.43

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: CHEMBL855949

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	0.03
LogD	=	0.17

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

来源：IUPHAR-DB 靶标：beta2-adrenoceptor (Adrenoceptors) [Homo sapiens]

External ID: 29_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	pIC50_min	pIC50_max	pEC50_min	pEC50_max	Type	Action	Reference (PubMed ID)
7	8.6							Antagonist	Antagonist	10411574,15655528
5.8	6.1							Agonist	Partial agonist	10531390,15655528
						9.4	9.4	Agonist	Agonist	20462258
4.6	4.8							Agonist	Agonist	14730417,2849109
5.2	5.2							Antagonist	Antagonist	10079020
6.9	6.9							Agonist	Agonist	24454993
7.8	7.8							Agonist	Agonist	22932315
7.5	7.5							Antagonist	Antagonist	10079020
6.5	6.5							Antagonist	Antagonist
5.4	5.4							Agonist	Full agonist	15102946
				9.2	9.2			Agonist	Full agonist	22588259
5.6	5.6							Agonist	Partial agonist	15655528
9.9	9.9							Antagonist	Antagonist	18829308
9.4	9.9							Antagonist	Antagonist	10411574,15655528
		5.3	5.3					Agonist	Agonist	19168263
5.6	6							Antagonist	Antagonist	10079020,15655528
9.4	9.4							Antagonist	Antagonist	10079020,15655528
9.3	9.3							Antagonist	Antagonist	10411574
						5	5	Agonist	Agonist	17293563
8	8							Antagonist	Antagonist

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

来源：IUPHAR-DB 靶标：beta3-adrenoceptor (Adrenoceptors) [Rattus norvegicus]

External ID: 30_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.

pKi_min	pKi_max	pKd_min	pKd_max	Type	Action	Reference (PubMed ID)
5.3	5.3			Agonist	Full agonist	8719421
		9.2	9.2	Agonist	Partial agonist	14744619
7.7	7.7			Agonist	Full agonist	8719421
7	7			Antagonist	Antagonist	14744619
6.4	6.4			Antagonist	Antagonist	14744619
6.4	6.4			Antagonist	Antagonist	14744619
6.8	6.8			Agonist	Partial agonist	8719421
6.5	6.5			Agonist	Full agonist	8719421

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: CHEMBL632786

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	0.38
LogD	=	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: CHEMBL632787

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	1.11
LogD	=	0.42

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: CHEMBL632788

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	1.76
LogD	=	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: CHEMBL632789

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.2
LogD	=	1.07

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: CHEMBL632790

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.48
LogD	=	1.51

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: CHEMBL876645

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.7
LogD	=	2.13

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL632791

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 20
First Page: 3219
Last Page: 3230
DOI: 10.1021/jm00046a005

Standard Type	Standard Relation	Standard Value
LogD	=	2.8
LogD	=	2.44

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

来源：ChEMBL 靶标：Beta-1 adrenergic receptor

External ID: CHEMBL650217

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 1997
Volume: 7
Issue: 5
First Page: 567
Last Page: 572
DOI: 10.1016/S0960-894X(97)00046-2

Target ChEMBL ID: CHEMBL2094118
ChEMBL Target Name: Adrenergic receptor beta
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: H - Homologous protein target assigned
Confidence: Multiple homologous protein targets may be assigned

Standard Type	Standard Relation	Standard Value
Activity	=	5.63
Activity	=	0.15
Activity	=	4.14
Activity	=	1.76
Activity	=	3.59
Activity	=	2.39
Activity	=	5.17
Activity	=	3.42
Activity	=	4.26
Activity	=	0.64
Activity	=	1.94
Activity	=	11.8
Activity	=	4.6
Activity	=	9.66
Activity	=	4.95
Activity	=	7.19
Activity	=	4.92
Activity	=	3.74
Activity	=	0.47
Activity	=	3.45

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：IUPHAR-DB 靶标：beta3-adrenoceptor (Adrenoceptors) [Homo sapiens]

External ID: 30_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	pIC50_min	pIC50_max	pEC50_min	pEC50_max	Type	Action	Reference (PubMed ID)
4.7	6.3							Agonist	Full agonist	14744619,9131260,14730417
8.4	8.4							Antagonist	Antagonist	10411574
				5.5	5.5			Agonist	Agonist	22588259
6.4	7							Agonist	Full agonist	7903415,8719421,14730417,7912272
5.8	6.6							Antagonist	Antagonist	10079020,15655528,8719421,14730417
3.9	3.9							Agonist	Agonist	14730417
8.7	8.7							Agonist	Full agonist	8719421
9.4	9.4							Antagonist	Antagonist	10411574
5.2	5.2							Agonist	Agonist	11249148
8.4	8.4							Antagonist	Antagonist	10411574
6.1	7.3							Agonist	Partial agonist	10079020,7903415,8719421,9117106
3.9	4.7							Agonist	Full agonist	7903415,14730417,8719421
						7.7	7.7	Agonist	Agonist	17293563
8.6	8.6							Antagonist	Antagonist	14744619
		9.2	9.8					Agonist	Partial agonist	10079020,9131260,8982677,9117106,14744619
						8.8	8.8	Agonist	Agonist	9873496
5.1	6.2							Agonist	Full agonist	9131260,8719421,14730417,8982677,9117106,14744619
6.8	6.8							Antagonist	Antagonist	14744619
						10.1	10.1	Agonist	Full agonist	20590599
6.8	7.3							Antagonist	Antagonist	10079020,7903415,10411574,8719421

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

来源：ChEMBL 靶标：Beta-2 adrenergic receptor

External ID: CHEMBL990610

Protocol: N/A

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

Journal: Bioorg. Med. Chem. Lett.
Year: 2008
Volume: 18
Issue: 20
First Page: 5391
Last Page: 5395
DOI: 10.1016/j.bmcl.2008.09.046

Target ChEMBL ID: CHEMBL210
ChEMBL Target Name: Beta-2 adrenergic 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
1.45E-4	Ki	=	0.145	nM
3.11E-4	Ki	=	0.311	nM
0.0235	Ki	=	23.5	nM

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303819

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
Inhibition index	=	0.1602
Inhibition index	=	0.05118
Inhibition index	=	0.4224
Inhibition index	=	0.0165
Inhibition index	=	0.2502
Inhibition index	=	0.07412
Inhibition index	=	0.07718
Inhibition index	=	-0.01621
Inhibition index	=	0.222
Inhibition index	=	0.4759
Inhibition index	=	0.2023
Inhibition index	=	0.02609
Inhibition index	=	0.646
Inhibition index	=	0.2499
Inhibition index	=	2.099
Inhibition index	=	0.3518
Inhibition index	=	0.04502
Inhibition index	=	0.1687
Inhibition index	=	0.0604
Inhibition index	=	0.09117

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: CHEMBL943948

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2008
Volume: 51
Issue: 3
First Page: 396
Last Page: 399
DOI: 10.1021/jm7014809

Standard Type	Standard Relation	Standard Value
LogP	=	1.95
LogP	=	3.1
LogP	=	3.48
LogP	=	2.33
LogP	=	1.83
LogP	=	2.51
LogP	=	2.03
LogP	=	2.02
LogP	=	3.39
LogP	=	4.11
LogP	=	4.19
LogP	=	3.72
LogP	=	3.73
LogP	=	4.26
LogP	=	2.81

57775-29-8 靶点实验数据