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

来源：ChEMBL 靶标：Carbonic anhydrase 3

External ID: CHEMBL662691

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1999
Volume: 42
Issue: 25
First Page: 5169
Last Page: 5180
DOI: 10.1021/jm9910728

Target ChEMBL ID: CHEMBL2095180
ChEMBL Target Name: Carbonic anhydrase
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
Log K	=	7.09
Log K	=	6.69
Log K	=	7.08
Log K	=	8.08
Log K	=	7.53
Log K	=	8.88
Log K	=	8.49
Log K	=	8.3
Log K	=	7.53
Log K	=	4.41
Log K	=	8.75
Log K	=	8.77
Log K	=	8.5
Log K	=	7.98
Log K	=	5.28
Log K	=	4.8
Log K	=	9.39
Log K	=	9.11
Log K	=	9.39
Log K	=	6.21

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

来源：ChEMBL 靶标：Platelet-activating factor acetylhydrolase

External ID: CHEMBL3821821

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2016
Volume: 59
Issue: 11
First Page: 5356
Last Page: 5367
DOI: 10.1021/acs.jmedchem.6b00212

Target ChEMBL ID: CHEMBL3514
ChEMBL Target Name: LDL-associated phospholipase A2
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
1000	IC50	=	1000000	nM
100	IC50	=	100000	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL827330

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 22
First Page: 5661
Last Page: 5666
DOI: 10.1016/j.bmcl.2004.08.051

Standard Type	Standard Relation	Standard Value
Log 1/C	=	-0.3
Log 1/C	=	0.13
Log 1/C	=	0.82
Log 1/C	=	0.32
Log 1/C	=	0.67
Log 1/C	=	0.24
Log 1/C	=	0.29
Log 1/C	=	-0.3
Log 1/C	=	0.39
Log 1/C	=	0.17
Log 1/C	=	-0.3
Log 1/C	=	-0.03
Log 1/C	=	0.57
Log 1/C	=	-0.3
Log 1/C	=	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: CHEMBL633738

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1985
Volume: 28
Issue: 3
First Page: 333
Last Page: 346
DOI: 10.1021/jm00381a013

Standard Type	Standard Relation	Standard Value
LogP	=	-1.05
LogP	=	0.9
LogP	=	-0.24
LogP	=	0.62
LogP	=	0.7
LogP	=	0.18
LogP	=	0.48
LogP	=	-0.13
LogP	=	-0.24
LogP	=	-0.71
LogP	=	-0.3
LogP	=	0.75
LogP	=	2.99
LogP	=	2.46
LogP	=	2.27
LogP	=	1.85
LogP	=	0.18
LogP	=	-0.34
LogP	=	2.49
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：N/A

External ID: CHEMBL3256049

Protocol: N/A

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

Standard Type	Standard Relation	Standard Value
LogP	=	-1.69
LogP	=	0.11
LogP	=	0.88
LogP	=	1.18
LogP	=	1.42
LogP	=	0.46
LogP	=	0.36
LogP	=	3.61
LogP	=	3.46
LogP	=	2.85
LogP	=	0.33
LogP	=	2.93
LogP	=	2.71
LogP	=	2.79
LogP	=	3.41
LogP	=	2.8
LogP	=	3.12
LogP	=	-2.24
LogP	=	-0.6
LogP	=	0.14

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

来源：ChEMBL 靶标：Glutaminyl-peptide cyclotransferase

External ID: CHEMBL5149905

Protocol: N/A

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

Journal: ACS Med Chem Lett
Year: 2022
Volume: 13
Issue: 9.0
First Page: 1459
Last Page: 1467
DOI: 10.1021/acsmedchemlett.2c00256

Target ChEMBL ID: CHEMBL4508
ChEMBL Target Name: Glutaminyl-peptide cyclotransferase
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	Activity Comment	Data Validity Comment
	IC50				NA
	IC50				NA
5	IC50	=	5000	nM
	IC50				NA
	IC50				NA
772	IC50	=	772000	nM		Outside typical range
	IC50				NA
	IC50				NA
	IC50				NA
551	IC50	=	551000	nM		Outside typical range
	IC50				NA
232	IC50	=	232000	nM		Outside typical range
208	IC50	=	208000	nM		Outside typical range
353	IC50	=	353000	nM		Outside typical range
	IC50				NA
	IC50				NA
	IC50				NA
0.029	IC50	=	29	nM
	IC50				NA
110	IC50	=	110000	nM		Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3256050

Protocol: N/A

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL637347

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2002
Volume: 45
Issue: 1
First Page: 151
Last Page: 159
DOI: 10.1021/jm010289a

Standard Type	Standard Relation	Standard Value
LogP	=	1.49
LogP	=	-2.67
LogP	=	-1.76
LogP	=	-1.04
LogP	=	-2.33
LogP	=	1.43
LogP	=	0.94
LogP	=	2.06
LogP	=	-2.52
LogP	=	-3.14
LogP	=	-0.77
LogP	=	-0.34
LogP	=	2.59
LogP	=	-0.9
LogP	=	-2.72
LogP	=	2.32
LogP	=	0.51
LogP	=	-1.95
LogP	=	-1.56
LogP	=	-1.1

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: CHEMBL637348

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2002
Volume: 45
Issue: 1
First Page: 151
Last Page: 159
DOI: 10.1021/jm010289a

Standard Type	Standard Relation	Standard Value
LogP	=	2.87
LogP	=	0.67
LogP	=	1.13
LogP	=	1.5
LogP	=	-0.09
LogP	=	1.84
LogP	=	1.56
LogP	=	2.11
LogP	=	0.15
LogP	=	0.33
LogP	=	1.12
LogP	=	2.51
LogP	=	3.11
LogP	=	0.63
LogP	=	0.32
LogP	=	2.98
LogP	=	1.35
LogP	=	1.07
LogP	=	0.33
LogP	=	0.82

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

来源：ChEMBL 靶标：Carbonic anhydrase 1

External ID: CHEMBL2340479

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: 2013
Volume: 21
Issue: 7
First Page: 2093
Last Page: 2106
DOI: 10.1016/j.bmc.2013.01.008

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
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
0.2	Kd	=	200	nM
2.0E-4	Kd	=	0.2	nM
1.1E-4	Kd	=	0.11	nM
5.0E-5	Kd	=	0.05	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL2340478

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: 2013
Volume: 21
Issue: 7
First Page: 2093
Last Page: 2106
DOI: 10.1016/j.bmc.2013.01.008

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase II
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
0.13	Kd	=	130	nM
0.0091	Kd	=	9.1	nM
0.0067	Kd	=	6.7	nM
0.005	Kd	=	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：Carbonic anhydrase 2

External ID: CHEMBL662712

Protocol: N/A

Comment: Journal: J Med Chem
Year: 1993
Volume: 36
Issue: 1
First Page: 126
Last Page: 133
DOI: 10.1021/jm00053a016

Target ChEMBL ID: CHEMBL2283
ChEMBL Target Name: Carbonic anhydrase II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Kb	=	1900000	M-1
Kb	=	4500000	M-1
Kb	=
Kb	=	7000000	M-1

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

来源：ChEMBL 靶标：Carbonic anhydrase 7

External ID: CHEMBL2340477

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: 2013
Volume: 21
Issue: 7
First Page: 2093
Last Page: 2106
DOI: 10.1016/j.bmc.2013.01.008

Target ChEMBL ID: CHEMBL2326
ChEMBL Target Name: Carbonic anhydrase VII
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
0.17	Kd	=	170	nM
0.133	Kd	=	133	nM
0.046	Kd	=	46	nM
0.001	Kd	=	1	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase 12

External ID: CHEMBL2340476

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: 2013
Volume: 21
Issue: 7
First Page: 2093
Last Page: 2106
DOI: 10.1016/j.bmc.2013.01.008

Target ChEMBL ID: CHEMBL3242
ChEMBL Target Name: Carbonic anhydrase XII
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
2.5	Kd	=	2500	nM
0.333	Kd	=	333	nM
0.22	Kd	=	220	nM
0.017	Kd	=	17	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase 13

External ID: CHEMBL2340475

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: 2013
Volume: 21
Issue: 7
First Page: 2093
Last Page: 2106
DOI: 10.1016/j.bmc.2013.01.008

Target ChEMBL ID: CHEMBL3912
ChEMBL Target Name: Carbonic anhydrase XIII
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
1.4	Kd	=	1400	nM
0.005	Kd	=	5	nM
0.0083	Kd	=	8.3	nM
5.0E-4	Kd	=	0.5	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL840099

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: 2004
Volume: 14
Issue: 22
First Page: 5661
Last Page: 5666
DOI: 10.1016/j.bmcl.2004.08.051

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.91201	Ki	=	912.01	nM
1.90546	Ki	=	1905.46	nM
0.17378	Ki	=	173.78	nM
1.31826	Ki	=	1318.26	nM
0.40738	Ki	=	407.38	nM
2.34423	Ki	=	2344.23	nM
3.01995	Ki	=	3019.95	nM
1.12202	Ki	=	1122.02	nM
5.01187	Ki	=	5011.87	nM
4.57088	Ki	=	4570.88	nM
16.2181	Ki	=	16218.1	nM
13.4896	Ki	=	13489.63	nM
0.14125	Ki	=	141.25	nM
8.51138	Ki	=	8511.38	nM
1.12202	Ki	=	1122.02	nM
1.20226	Ki	=	1202.26	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL2049249

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: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase II
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
0.05	Ki	=	50	nM
0.046	Ki	=	46	nM
0.002	Ki	=	2	nM
0.133	Ki	=	133	nM
0.08	Ki	=	80	nM
0.295	Ki	=	295	nM
0.019	Ki	=	19	nM
0.06	Ki	=	60	nM
0.07	Ki	=	70	nM
0.038	Ki	=	38	nM
0.008	Ki	=	8	nM
0.04	Ki	=	40	nM
0.06	Ki	=	60	nM
0.014	Ki	=	14	nM
0.012	Ki	=	12	nM
0.063	Ki	=	63	nM
0.17	Ki	=	170	nM
0.11	Ki	=	110	nM
0.24	Ki	=	240	nM
0.04	Ki	=	40	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: CHEMBL2049253

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: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.063	Ki	=	63	nM
0.104	Ki	=	104	nM
0.236	Ki	=	236	nM
0.094	Ki	=	94	nM
0.234	Ki	=	234	nM
9.8	Ki	=	9800	nM
85	Ki	=	85000	nM
79	Ki	=	79000	nM
0.543	Ki	=	543	nM
0.346	Ki	=	346	nM
38	Ki	=	38000	nM
0.349	Ki	=	349	nM
0.116	Ki	=	116	nM
74.55	Ki	=	74550	nM
76	Ki	=	76000	nM
0.09	Ki	=	90	nM
0.174	Ki	=	174	nM
0.121	Ki	=	121	nM
0.245	Ki	=	245	nM
0.32	Ki	=	320	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase

External ID: CHEMBL2049250

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: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

Target ChEMBL ID: CHEMBL1697676
ChEMBL Target Name: Carbonic anhydrase 2
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.624	Ki	=	624	nM
0.971	Ki	=	971	nM
0.042	Ki	=	42	nM
0.484	Ki	=	484	nM
0.623	Ki	=	623	nM
0.379	Ki	=	379	nM
0.815	Ki	=	815	nM
0.791	Ki	=	791	nM
0.711	Ki	=	711	nM
1.203	Ki	=	1203	nM
0.087	Ki	=	87	nM
0.977	Ki	=	977	nM
0.809	Ki	=	809	nM
0.063	Ki	=	63	nM
0.0105	Ki	=	10.5	nM
0.968	Ki	=	968	nM
18.49	Ki	=	18490	nM
0.605	Ki	=	605	nM
0.765	Ki	=	765	nM
0.812	Ki	=	812	nM

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

来源：ChEMBL 靶标：Carbonic anhydrase

External ID: CHEMBL2049251

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: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

Target ChEMBL ID: CHEMBL5337
ChEMBL Target Name: Carbonic anhydrase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.727	Ki	=	727	nM
1.31	Ki	=	1310	nM
1.092	Ki	=	1092	nM
0.861	Ki	=	861	nM
0.383	Ki	=	383	nM
1.086	Ki	=	1086	nM
1.368	Ki	=	1368	nM
0.832	Ki	=	832	nM
0.719	Ki	=	719	nM
0.909	Ki	=	909	nM
1.07	Ki	=	1070	nM
0.408	Ki	=	408	nM
1.24	Ki	=	1240	nM
0.484	Ki	=	484	nM
0.132	Ki	=	132	nM
6.115	Ki	=	6115	nM
1.109	Ki	=	1109	nM
1.345	Ki	=	1345	nM
7.627	Ki	=	7627	nM
0.76	Ki	=	760	nM

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_1590_1

Protocol: N/A

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

Standard Type	PubChem Standard Value	Kd	Target Accession(s)	Ligand	Target
Kd	0.2	200	P00915	BDBM12415	Carbonic anhydrase 1
Kd	0.235	235	P00918	BDBM12415	Carbonic anhydrase 2

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: CHEMBL840207

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2005
Volume: 15
Issue: 4
First Page: 931
Last Page: 936
DOI: 10.1016/j.bmcl.2004.12.057

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
1122020000000	Ki	=	1.12201845430197E15	nM	Outside typical range
524807000000	Ki	=	524807460249771	nM	Outside typical range
5888440000000	Ki	=	5.88843655355588E15	nM	Outside typical range
776247000000	Ki	=	776247116628693	nM	Outside typical range
2511890000000	Ki	=	2.51188643150958E15	nM	Outside typical range
436516000000	Ki	=	436515832240167	nM	Outside typical range
331131000000	Ki	=	331131121482591	nM	Outside typical range
912011000000	Ki	=	912010839355912	nM	Outside typical range
199526000000	Ki	=	199526231496888	nM	Outside typical range
223872000000	Ki	=	223872113856834	nM	Outside typical range
63095700000	Ki	=	6.30957344480194E13	nM	Outside typical range
66069300000	Ki	=	6.60693448007596E13	nM	Outside typical range
7079460000000	Ki	=	7.07945784384137E15	nM	Outside typical range
117490000000	Ki	=	117489755493953	nM	Outside typical range
912011000000	Ki	=	912010839355912	nM	Outside typical range
831764000000	Ki	=	831763771102671	nM	Outside typical range

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL828405

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2005
Volume: 15
Issue: 4
First Page: 923
Last Page: 930
DOI: 10.1016/j.bmcl.2004.12.056

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value
Log K	=	7.09
Log K	=	6.69
Log K	=	7.08
Log K	=	8.08
Log K	=	7.53
Log K	=	8.88
Log K	=	8.49
Log K	=	8.3
Log K	=	7.53
Log K	=	4.41
Log K	=	8.75
Log K	=	8.77
Log K	=	8.5
Log K	=	7.98
Log K	=	5.28
Log K	=	4.8
Log K	=	9.39
Log K	=	9.11
Log K	=	9.39
Log K	=	6.21

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

来源：Shanghai Institute of Organic Chemistry 靶标：N/A

External ID: PDBbind-Ki for protein-ligand complexes

Protocol:

Comment:

PDBbind Data Link	Affinity_Quilifier	Ki	PubMed	Protein Target	Protein Name	MMDB	PDB
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mto	=	0.11	12390023	1MTO_A,1MTO_B	6-phosphofructokinase	21480	1MTO
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mu6	=	0.0042	12570369	1MU6_B	thrombin alpha	26736	1MU6
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mue	=	0.0023	12657281	1MUE_B	thrombin alpha	26738	1MUE
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mx1	>	100	12725862	1MX1_A	carboxylesterase i	22651	1MX1
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1mxo	=	0.001		1MXO_A	beta-lactamase	22061	1MXO
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1my8	=	0.035		1MY8_A	beta-lactamase	22064	1MY8
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n1v	=	140	12507479	1N1V_A	neuraminidase (sialidase)	21810	1N1V
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n2v	=	83	12646024	1N2V_A	queuine tRNA-ribosyltransferase	22661	1N2V
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n3i	=	0.0013	12755607	1N3I_A,1N3I_B	purine nucleoside phosphorylase	24646	1N3I
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n46	=	3.0E-5	12565933	1N46_A	thyroid hormone receptor beta-1	22662	1N46
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n4h	=	0.28	12958591	1N4H_A	nuclear receptor ror-beta	24647	1N4H
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n5r	=	2.2	12505979	1N5R_A	acetylcholinesterase	21834	1N5R
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1n7i	=	0.26	14695818	1N7I_A	phenylethanolamine n-methyltransferase	25597	1N7I
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nc1	=	0.75	12496243	1NC1_A,1NC1_B	mta/sah nucleosidase	25250	1NC1
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nc3	=	10	12496243	1NC3_A,1NC3_B	mta/sah nucleosidase	22390	1NC3
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nde	=	0.015	12459017	1NDE_A	estrogen receptor beta	21544	1NDE
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ndz	=	0.0077	14709046	1NDZ_A	adenosine deaminase	25613	1NDZ
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nhv	=	2.2	12509436	1NHV_A	rna-dependent rna polymerase	22403	1NHV
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1nny	=	0.022	12670229	1NNY_A	tyrosine phosphatase 1b	22696	1NNY
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1noj	=	700	8652510	1NOJ_A	glycogen phosphorylase	56992	1NOJ

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

来源：Shanghai Institute of Organic Chemistry 靶标：N/A

External ID: PDBbind-Kd for protein-ligand complexes

Protocol:

Comment:

PDBbind Data Link	Affinity_Quilifier	Kd	PubMed	Protein Target	Protein Name	MMDB	PDB
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1a1e	=	1	9174343	1A1E_B	tyrosine kinase C-src	73432	1A1E
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1a7c	<=	100	9634700	1A7C_A	plasminogen activator inhibitor type 1	97714	1A7C
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1adl	=	4.4	7929228	1ADL_A	trp rna-binding attenuation protein	55147	1ADL
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ado	=	1	8989320	1ADO_A	fructose 1,6-bisphosphate aldolase	6825	1ADO
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1af6	=	15000	9299337	1AF6_A,1AF6_B	maltoporin	7612	1AF6
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ag9	=	0.001	9416602	1AG9_A	flavodoxin	6827	1AG9
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ahx	=	120	7664122	1AHX_A,1AHX_B	aspartate aminotransferase	3769	1AHX
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ahy	=	440	7664122	1AHY_A,1AHY_B	aspartate aminotransferase	3768	1AHY
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1aj6	=	1.2	9245398	1AJ6_A	DNA gyrase b	55222	1AJ6
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1aj7	=	135	9180069	1AJ7_L,1AJ7_H	immunoglobulin 48g7 germline fab	6588	1AJ7
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1akq	=	7.9E-4	9874201	1AKQ_A	flavodoxin	55243	1AKQ
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1akr	=	8.2E-4	9622492	1AKR_A	flavodoxin	55244	1AKR
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1akt	=	0.0032	9622492	1AKT_A	flavodoxin	55245	1AKT
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1aku	=	0.746		1AKU_A	flavodoxin	55246	1AKU
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1akv	=	2.6E-6		1AKV_A	flavodoxin	55247	1AKV
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1akw	=	0.0026	9622492	1AKW_A	flavodoxin	55248	1AKW
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1amw	=	29	9230303	1AMW_A	heat shock protein 90	55278	1AMW
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1ao0	=	11	9271502	1AO0_A,1AO0_B	glutamine phosphoribosylpyrophosphate	6600	1AO0
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1apb	=	1.51	2204627	1APB_A	apolipoprotein	55308	1APB
http://www.pdbbind.org.cn/quickpdb.asp?quickpdb=1aqi	=	2.4	8995524	1AQI_A	adenine-n6-dna-methyltransferase taqi	5182	1AQI

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL1647881

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: 2011
Volume: 21
Issue: 1
First Page: 141
Last Page: 144
DOI: 10.1016/j.bmcl.2010.11.050

Target ChEMBL ID: CHEMBL2283
ChEMBL Target Name: Carbonic anhydrase II
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
0.05754	Ki	=	57.54	nM
7.58578	Ki	=	7585.78	nM
0.17783	Ki	=	177.83	nM
0.54954	Ki	=	549.54	nM
0.005623	Ki	=	5.623	nM
1.09648	Ki	=	1096.48	nM
0.01413	Ki	=	14.13	nM
0.25119	Ki	=	251.19	nM
0.001995	Ki	=	1.995	nM
0.75858	Ki	=	758.58	nM
0.008511	Ki	=	8.511	nM
0.302	Ki	=	302	nM
0.002512	Ki	=	2.512	nM
1.20226	Ki	=	1202.26	nM
0.01585	Ki	=	15.85	nM
1.28825	Ki	=	1288.25	nM
0.01738	Ki	=	17.38	nM
6.0256	Ki	=	6025.6	nM
0.13183	Ki	=	131.83	nM
5.01187	Ki	=	5011.87	nM

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

来源：ChEMBL 靶标：Malassezia pachydermatis

External ID: CHEMBL2049256

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

Target ChEMBL ID: CHEMBL2366725
ChEMBL Target Name: Malassezia pachydermatis
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	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	10	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	320	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：NON-PROTEIN TARGET

External ID: CHEMBL2049257

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	320	ug.mL-1
MIC	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	80	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	320	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：Malassezia furfur

External ID: CHEMBL2049254

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

Target ChEMBL ID: CHEMBL612926
ChEMBL Target Name: Malassezia furfur
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	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	320	ug.mL-1
MIC	=	80	ug.mL-1
MIC	=	640	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	320	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：Carbonic anhydrase 2

External ID: CHEMBL1948410

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: 2012
Volume: 22
Issue: 3
First Page: 1352
Last Page: 1357
DOI: 10.1016/j.bmcl.2011.12.069

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
1.07	Ki	=	1070	nM
21.47	Ki	=	21470	nM
0.56	Ki	=	560	nM
21.16	Ki	=	21160	nM
4.33	Ki	=	4330	nM
94.35	Ki	=	94350	nM
104.4	Ki	=	104400	nM	Outside typical range

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL2049255

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 7
First Page: 3513
Last Page: 3520
DOI: 10.1021/jm300203r

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	640	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	320	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	160	ug.mL-1
MIC	=	320	ug.mL-1
MIC	>	640	ug.mL-1
MIC	=	320	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：Carbonic anhydrase 6

External ID: CHEMBL1948304

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: 2012
Volume: 22
Issue: 3
First Page: 1352
Last Page: 1357
DOI: 10.1016/j.bmcl.2011.12.069

Target ChEMBL ID: CHEMBL3025
ChEMBL Target Name: Carbonic anhydrase VI
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
2.42	Ki	=	2420	nM
17.83	Ki	=	17830	nM
0.59	Ki	=	590	nM
17.43	Ki	=	17430	nM
427.1	Ki	=	427100	nM	Outside typical range
5.24	Ki	=	5240	nM
158.592	Ki	=	158592	nM	Outside typical range
919.182	Ki	=	919182	nM	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL829145

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2005
Volume: 15
Issue: 4
First Page: 923
Last Page: 930
DOI: 10.1016/j.bmcl.2004.12.056

Standard Type	Standard Relation	Standard Value
LogP	=	0.69
LogP	=	0.21
LogP	=	-0.31
LogP	=	0.51
LogP	=	0.03
LogP	=	2.05
LogP	=	1.05
LogP	=	2.45
LogP	=	1.31
LogP	=	0.45
LogP	=	1.54
LogP	=	1.75
LogP	=	1.17
LogP	=	0.64
LogP	=	1.49
LogP	=	0.72
LogP	=	2.71
LogP	=	2.34
LogP	=	3.23
LogP	=	1.11

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

来源：ChEMBL 靶标：Carbonic anhydrase 1

External ID: CHEMBL1948412

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: 2012
Volume: 22
Issue: 3
First Page: 1352
Last Page: 1357
DOI: 10.1016/j.bmcl.2011.12.069

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
14.8	Ki	=	14800	nM
35.12	Ki	=	35120	nM
1.67	Ki	=	1670	nM
34.41	Ki	=	34410	nM
12.92	Ki	=	12920	nM
193.24	Ki	=	193240	nM	Outside typical range
292.109	Ki	=	292109	nM	Outside typical range

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

来源：ChEMBL 靶标：Carbonic anhydrase 4

External ID: CHEMBL1948411

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: 2012
Volume: 22
Issue: 3
First Page: 1352
Last Page: 1357
DOI: 10.1016/j.bmcl.2011.12.069

Target ChEMBL ID: CHEMBL3729
ChEMBL Target Name: Carbonic anhydrase IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
38.45	Ki	=	38450	nM
28.04	Ki	=	28040	nM
1.08	Ki	=	1080	nM
27.48	Ki	=	27480	nM
8.93	Ki	=	8930	nM
7.42	Ki	=	7420	nM
104.41	Ki	=	104410	nM	Outside typical range
163.36	Ki	=	163360	nM	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2341291

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: 2013
Volume: 21
Issue: 6
First Page: 1522
Last Page: 1525
DOI: 10.1016/j.bmc.2012.08.018

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
69.31	Ki	=	69310	nM
1.348	Ki	=	1348	nM
8.664	Ki	=	8664	nM
31.5	Ki	=	31500	nM
5.874	Ki	=	5874	nM
2.586	Ki	=	2586	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: CHEMBL834328

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2005
Volume: 15
Issue: 4
First Page: 931
Last Page: 936
DOI: 10.1016/j.bmcl.2004.12.057

Standard Type	Standard Relation	Standard Value
pC	=	-0.301
pC	=	0.182
pC	=	0.13
pC	=	0.824
pC	=	0.286
pC	=	0.322
pC	=	0.678
pC	=	0.243
pC	=	0.292
pC	=	0.301
pC	=	0.398
pC	=	0.176
pC	=	0.188
pC	=	0.301
pC	=	-0.036
pC	=	0.58
pC	=	0.301
pC	=	1
pC	=	0.267

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

来源：NCGC 靶标：

External ID: stopgo-p2-SytraCBC-dual-FF

Protocol: Reagents:
StopGo2A HEK-NPG-Luc cells and other necessary media and controls were provided by Dr. Atkins's lab. Compound PTC124 was used as a control. Dose response was assessed using a 1:2 dilution of control compound, with the top dose of 50uM final concentration. Background signal was normalized to wells treated with DMSO only.

Assay Protocol:
In brief, four microliters (2400 cells/well) of StopGo2A HEK-NPG-Luc cells were plated and incubated overnight at 37C. Twenty-three nanoliters of compounds and control were added to the wells using a 1536 array Kalypsys pintool workstation. After an over night incubation (at 37C) with compounds / control, 2.5 uL of Dual/Glo Firefly reagent was added. Firefly luciferase signal was obtained using the PerkinElmer ViewLux plate reader after 20min of room temperature incubation. Dual/Glo Renilla Lucifrase reagents were then added followed by additional 20 min room temperature incubation. Finally, the renilla luciferase signal was obtained using the PerkinElmer ViewLux reader.

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

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

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.112 uM	Activity at 0.984 uM	Activity at 11.50 uM	Activity at 57.50 uM	Compound QC
Inactive				-6.8	4.9549	0.8159	2	-8.876	4	0 0 0 0	-0.3922	-6.98	4.9207	1.8774	-0.3922	QC'd by CBC
Inactive				-6	4.9549	0.9989	3	-8.4743	4	0 0 0 1	-8.9436	-8.7286	-0.7486	3.1076	-8.9436	QC'd by CBC
Inactive				-5.45	1.7529	0.9999	31.5	-1.4018	4	0 0 0 1	0	-1.1682	2.486	27.8307	0	QC'd by CBC
Inactive				-6	0.6	0.9574	-3.5578	18	4	0 0 0 0	-2.9648	13.9674	5.3752	2.1822	-2.9648	QC'd by CBC
Activator	0.8913	55.3545	Complete curve; partial efficacy; poor fit	-6.05	4.9549	0.9968	47.9876	-7.3669	1.4	0 0 0 0	45.9161	-7.5163	36.2451	49.4307	45.9161	QC'd by CBC
Inactive									4		-0.4061	3.1581	7.1489	1.8466	-0.4061	QC'd by CBC
Inactive									4		8.0219	9.7586	2.6391	4.515	8.0219	QC'd by CBC
Inactive				-4.7	2.9023	0.9336	14	-3.7678	4	0 0 0 0	13.2222	-6.4732	-1.1472	-0.6942	13.2222	QC'd by CBC
Inactive				-6.75	4.9549	0.6234	5.5	-2.8563	4	0 0 0 1	-0.8656	-1.9636	9.114	2.2001	-0.8656	QC'd by CBC
Activator	3.1623	120.5805	Partial curve; high efficacy; poor fit	-5.5	2.5884	1	125.8416	5.2611	2.3	0 0 0 1	-13.8758	5.0261	13.541	121.9395	-13.8758	QC'd by CBC
Inactive				-5.05	4.095	0.995	39.9163	10.5	4	0 0 0 0	39.907	11.8101	9.2103	32.1484	39.907	QC'd by CBC
Inactive				-6.75	4.9549	0.6885	5.5	-14.2723	4	0 0 0 0	-1.4364	-12.3103	13.1505	4.6329	-1.4364	QC'd by CBC
Inactive				-6.8	4.9549	0.4877	7	-4.299	4	0 0 0 0	12.0135	-2.3325	8.0236	0.5611	12.0135	QC'd by CBC
Activator	14.1254	56.9966	Partial curve; partial efficacy; poor fit	-4.85	1.5579	0.9975	55.2294	-1.7671	2.4	0 0 0 0	49.6994	-2.5363	1.1452	21.5084	49.6994	QC'd by CBC
Inactive				-6.7	4.9549	0.6978	8.5	-0.5	4	0 0 0 1	0.9512	0.1013	11.4064	5.1489	0.9512	QC'd by CBC
Inactive				-6.8	4.9549	0.671	13	-7.7542	4	0 0 0 1	0	-4.3785	20.2445	6.0485	0	QC'd by CBC
Inactive									4		-3.0754	-7.5861	-4.61	-0.5732	-3.0754	QC'd by CBC
Inactive				-4.95	0.7	0.969	-2	20.5	4	0 0 0 0	2.437	20.2378	15.4328	10.7009	2.437	QC'd by CBC
Inactive				-6.8	4.5045	0.7622	-2	-15.313	4	0 0 0 0	-4.8971	-12.7608	2.2051	-3.2116	-4.8971	QC'd by CBC
Inactive				-6.05	4.5045	0.9997	13	-6.5465	4	0 0 0 1	0	-6.2888	8.2825	12.9406	0	QC'd by CBC

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

来源：NCGC 靶标：

External ID: stopgo-p2-SytraCBC-dual-Ren

Protocol: Reagents:
StopGo2A HEK-NPG-Luc cells and other necessary media and controls were provided by Dr. Atkins's lab. Compound PTC124 was used as a control. Dose response was assessed using a 1:2 dilution of control compound, with the top dose of 50uM final concentration. Background signal was normalized to wells treated with DMSO only.

Assay Protocol:
In brief, four microliters (2400 cells/well) of StopGo2A HEK-NPG-Luc cells were plated and incubated overnight at 37C. Twenty-three nanoliters of compounds and control were added to the wells using a 1536 array Kalypsys pintool workstation. After an overnight incubation (at 37C) with compounds / control, 2.5 uL of Dual/Glo Firefly reagent was added. Firefly luciferase signal was obtained using the PerkinElmer ViewLux plate reader after 20min of room temperature incubation. Dual/Glo Renilla Lucifrase reagents were then added followed by additional 20 min room temperature incubation. Finally, the renilla luciferase signal was obtained using the PerkinElmer ViewLux reader.

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

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

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.115 uM	Activity at 1.057 uM	Activity at 11.50 uM	Activity at 57.50 uM	Compound QC
Activator	15.8489	72.7667	Partial curve; partial efficacy; poor fit	-4.8	1	0.9956	71.5604	-1.2063	2.4	0 0 0 0	56.9219	-2.7032	5.7184	29.0721	56.9219	QC'd by CBC
Inactive				-5.65	2.7202	0.876	-3.076	-11.1378	4	0 0 0 0	-4.8556	-10.9482	-10.07	-0.8967	-4.8556	QC'd by CBC
Activator	14.1254	116.3598	Partial curve; high efficacy; poor fit	-4.85	2.2526	0.9976	114.9836	-1.3761	2.3	0 0 0 0	110.7742	-4.0165	2.5263	42.9951	110.7742	QC'd by CBC
Inactive				-4.35	4.9549	0.6203	9	-2.1257	4	0 0 0 0	6.649	-3.8222	2.8199	-4.6881	6.649	QC'd by CBC
Activator	22.3872	69.8021	Partial curve; partial efficacy	-4.65	1.7529	0.999	66.6142	-3.1879	2.2	0 0 0 0	55.5041	-3.9302	-1.5453	13.5134	55.5041	QC'd by CBC
Inactive									4		-10.8628	-6.0946	-6.3923	-2.7723	-10.8628	QC'd by CBC
Activator	3.1623	46.5616	Complete curve; partial efficacy	-5.5	1	1	40.0835	-6.4781	1.2	0 0 0 0	37.587	-4.7841	6.0554	30.2065	37.587	QC'd by CBC
Inactive									4		-5.1322	-4.7917	-1.3649	-10.6528	-5.1322	QC'd by CBC
Inactive				-4.4	4.4495	0.7339	13	0.9992	4	0 0 0 0	11.2209	-2.5007	5.0259	0.3015	11.2209	QC'd by CBC
Inactive									4		11.7523	6.5427	3.7075	3.7602	11.7523	QC'd by CBC
Inactive									4		-13.953	-10.1902	-10	-18.4577	-13.953	QC'd by CBC
Inactive									4		-4.5083	-2.0629	5.4547	-1.4612	-4.5083	QC'd by CBC
Inactive									4		-7.5306	-15.4441	-6.4413	-15.0974	-7.5306	QC'd by CBC
Inactive				-4.65	2.2526	0.9477	-26.3385	-15.8934	4	0 0 0 0	-25.2821	-17.3753	-14.9112	-17.8522	-25.2821	QC'd by CBC
Inactive									4		-12.6647	-11.4457	-10.7961	-20.5075	-12.6647	QC'd by CBC
Inactive				-5.1	4.9549	0.594	-16.1597	-5.6067	4	0 0 0 1	-3.9011	-10.3012	-3.0056	-14.7164	-3.9011	QC'd by CBC
Inactive				-5.15	4.9549	0.9234	-15.5602	-3.9488	4	0 0 0 1	-5.8836	-5.9172	-2.4573	-14.6335	-5.8836	QC'd by CBC
Inactive				-4.35	4.4495	0.7251	-13.3612	-2	4	0 0 0 0	-10.7177	-1.1966	-5.5978	0.8791	-10.7177	QC'd by CBC
Inactive				-5.7	4.5045	0.8075	1.0108	10.5	4	0 0 0 0	4.4351	10.6905	9.7726	-1.6577	4.4351	QC'd by CBC
Activator	35.4813	30.7807	Partial curve; partial efficacy; poor fit	-4.45	1.4781	0.9703	47.2807	16.5	2.4	0 0 0 0	37.2969	14.4206	18.8162	21.2663	37.2969	QC'd by CBC

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: CHEMBL3428645

Protocol: N/A

Comment: Journal: ACS Med. Chem. Lett.
Year: 2015
Volume: 6
Issue: 3
First Page: 292
Last Page: 295
DOI: 10.1021/ml500470b

Standard Type	Activity Comment
Activity	Active

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL3820551

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2016
Volume: 59
Issue: 9
First Page: 4245
Last Page: 4256
DOI: 10.1021/acs.jmedchem.5b01643

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
K	=	0.0575	/s
K	=	0.0643	/s
K	=	0.2053	/s
K	=	0.0582	/s
K	=	0.163	/s
K	=	0.0461	/s
K	=	0.0454	/s

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: CHEMBL838959

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2005
Volume: 15
Issue: 4
First Page: 931
Last Page: 936
DOI: 10.1016/j.bmcl.2004.12.057

Standard Type	Standard Relation	Standard Value
LogP	=	0.025
LogP	=	2.61
LogP	=	0.7
LogP	=	0.31
LogP	=	1.69
LogP	=	1.3
LogP	=	0.53
LogP	=	4.07
LogP	=	2.19
LogP	=	3.83
LogP	=	0.53
LogP	=	2.55
LogP	=	1.72
LogP	=	3.53
LogP	=	0.31
LogP	=	1.9
LogP	=	1.69
LogP	=	0.3
LogP	=	2.98

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_8231_1

Protocol: N/A

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

Standard Type	PubChem Standard Value	Ki	Target Accession(s)	Ligand	Target
Ki	4.113	4113	P23280	BDBM12414	Carbonic anhydrase 6
Ki	42.87	42870	P00915	BDBM10857	Carbonic anhydrase 1
Ki	0.628	628	P00918	BDBM10857	Carbonic anhydrase 2
Ki	1.214	1214	P23280	BDBM10857	Carbonic anhydrase 6
Ki	118.47	118470	P00915	BDBM10859	Carbonic anhydrase 1
Ki	8.138	8138	P00918	BDBM10859	Carbonic anhydrase 2
Ki	21.213	21213	P23280	BDBM10859	Carbonic anhydrase 6
Ki	41.91	41910	P00915	BDBM10860	Carbonic anhydrase 1
Ki	0.612	612	P00918	BDBM10860	Carbonic anhydrase 2
Ki	1.013	1013	P23280	BDBM10860	Carbonic anhydrase 6
Ki	37.197	37197	P00915	BDBM60962	Carbonic anhydrase 1
Ki	0.437	437	P00918	BDBM60962	Carbonic anhydrase 2

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: CHEMBL3257318

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1977
Volume: 20
Issue: 4
First Page: 463
Last Page: 469
DOI: 10.1021/jm00214a001

Standard Type	Standard Relation	Standard Value
log1/Ki	=	0.42
log1/Ki	=	0.22
log1/Ki	=	0.72
log1/Ki	=	1.4
log1/Ki	=	0.35
log1/Ki	=	1.85

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: CHEMBL3231620

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 1
First Page: 111
Last Page: 114
DOI: 10.1021/jm00187a025

Standard Type	Standard Relation	Standard Value
FC	=	2.5
FC	=	1
FC	=	8.5
FC	=	4
FC	=	23
FC	=	18
FC	=	1.8

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3231619

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 1
First Page: 111
Last Page: 114
DOI: 10.1021/jm00187a025

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
54954.1	Ki	=	5.495408739E7	nM	Outside typical range
109901	Ki	=	1.0990058394E8	nM	Outside typical range
74989.4	Ki	=	7.498942093E7	nM	Outside typical range
500035	Ki	=	5.0003453498E8	nM	Outside typical range
831764	Ki	=	8.317637711E8	nM	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3231621

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1979
Volume: 22
Issue: 1
First Page: 111
Last Page: 114
DOI: 10.1021/jm00187a025

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
89949.8	Ki	=	8.994975815E7	nM	Outside typical range
190108	Ki	=	1.9010782799E8	nM	Outside typical range
130017	Ki	=	1.300169578E8	nM	Outside typical range
449780	Ki	=	4.4977985489E8	nM	Outside typical range
625173	Ki	=	6.2517269278E8	nM	Outside typical range

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL851863

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 22
First Page: 5661
Last Page: 5666
DOI: 10.1016/j.bmcl.2004.08.051

Standard Type	Standard Relation	Standard Value
LogP	=	-1.6
LogP	=	0.41
LogP	=	-0.15
LogP	=	-0.5
LogP	=	0.22
LogP	=	0.11
LogP	=	-0.27
LogP	=	0.6
LogP	=	0.34
LogP	=	0.54
LogP	=	0.27
LogP	=	0.4
LogP	=	0.23
LogP	=	0.54
LogP	=	-0.5
LogP	=	0.27
LogP	=	0.27
LogP	=	-0.52
LogP	=	0.47

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: LDHA

Protocol: The assay was optimized to 1536-well plates. Briefly, 3 muL of human lactate dehydrogenase 5 (#A38558H, Meridian Life Science, Inc., Memphis, TN) in LDH assay buffer (200 mM Tris HCl pH 7.4, 100 microM EDTA and 0.01% Tween-20) was added to a black solid bottom 1536-well assay plate (Greiner Bio-One) using a BioRAPTR FRD dispenser (Beckman Coulter, Brea, CA). A 1536-well pintool dispenser outfitted with 20 nL pins (Wako Automation, San Diego, CA) was used to transfer 23 nL of DMSO-solubilized compound (both library and vehicle controls) to each 1536-well assay plate. Following compound transfer, 1 muL of substrate solution containing NADH and sodium pyruvate (Sigma-Aldrich, St. Louis, MO) in LDH assay buffer was dispensed via BioRAPTR FRD to initiate the reaction. Final concentrations in the 4 microL reaction volume were 2 nM LDHA enzyme, 0.06 mM NADH and 0.2 mM sodium pyruvate. Following a 5 minute incubation period at room temperature, 1 muL of detection reagent (C. kluyveri diaphorase (Sigma-Aldrich) and resazurin sodium salt (Sigma-Aldrich) in LDH assay buffer) was added to a total volume of 5 muL. Final concentrations of detection reagents were 0.133 mg/mL diaphorase and 37 muM resazurin. Plates were immediately transferred to a ViewLux microplate imager (PerkinElmer, Waltham, MA), and any resulting resorufin fluorescence was measured (ex540, em590 nm) at 0 and 20 minutes. Fluorescence was normalized using enzyme-free and DMSO-treated control wells on each plate.

Comment: PubChem score indicates % inhibition at 229 uM or 114 uM of the compound (Max_response). Active compounds with Max_response greater than -100%, PUBCHEM_ACTIVITY_SCORE is 100. Active compounds with Max_response between -80% and -100%, PUBCHEM_ACTIVITY_SCORE is 80. Active compounds with Max_response between -60% and -80%, PUBCHEM_ACTIVITY_SCORE is 60. Active compounds with Max_response between -30% and -60%, PUBCHEM_ACTIVITY_SCORE is 40. Inconclusive Compounds with Max_response between -25% and -30% have PUBCHEM_ACTIVITY_SCORE 20. For all inactive compounds with Max_response greater than -25%, PUBCHEM_ACTIVITY_SCORE is 0

Max_Response	Activity at 2.29 uM	Activity at 11.40 uM	Activity at 57.10 uM	Activity at 114.0 uM	Activity at 229.0 uM	Compound QC
-13.2744		-14.0597	-11.6112	-13.2744		QC'd by CBC
-13.2736	-2.2436	-1.4106	-3.5076	-4.2706	-13.2736	QC'd by ChemBridge
-13.2725	-6.3492	-3.253	-0.0584	-6.7999	-13.2725	QC'd by Enamine
-13.2721	-2.684	-6.1454	-14.2744	-13.2721	-0.8973	QC'd by InterBioScreen
-13.2688		1.9838	0.4889	-13.2688		QC'd by CBC
-13.2682	-4.4846	2.9589	-5.115	-5.7595	-13.2682	QC'd by Sytravon
-13.2658	-0.93	-4.4888	-3.7077	-0.7595	-13.2658	QC'd by Scripps Research Institute Molecular Screening Center-Florida
-13.2621	-10.0397	-8.5786	-8.5671	-13.2621	-10.4851	QC'd by InterBioScreen
-13.2619		-4.902	-18.7355	-13.2619		QC'd by CBC
-13.2616	-5.6993	-9.4488	-8.2485	-1.1117	-13.2616	QC'd by Asinex Ltd.
-13.2589	-2.6923	-5.6679	-1.3754	-4.9233	-13.2589	QC'd by ChemBridge
-13.2586	-7.6996	-6.7417	-9.0608	-13.2586	13.0861	QC'd by Chem Div
-13.258		4.5885	-10.8854	-13.258		QC'd by CBC
-13.2566	-1.7741	-2.7236	-3.5771	-3.8709	-13.2566	QC'd by Chem Div
-13.255	-2.106	1.9951	-5.3796	-7.5294	-13.255	QC'd by Sytravon
-13.2542	-3.8713	-0.3776	-5.8085	-5.7762	-13.2542	QC'd by Sytravon
-13.2537	-9.0401	-8.2673	-9.7055		-13.2537	QC'd by ChemBridge
-13.2524	-8.3625	-5.9151	-4.3599	-2.4204	-13.2524	QC'd by Life Chemicals
-13.2524	-11.5667	-8.9808	-13.1831	-13.2524	-13.0056	QC'd by Enamine
-13.2524		12.6035	6.6367	-13.2524		QC'd by CBC

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

来源：DTP/NCI 靶标：N/A

External ID: MCF7_OneDose

Protocol: NCI-60 Human Tumor Cell Lines Screen was performed using the standard one-dose NCI protocol, which is described in more detail at https://dtp.cancer.gov/discovery_development/nci-60/default.htm.

Compounds with GIPRCNT values below 10 were considered active. Activity score was based on GIPRCNT using the following formula:
max(-GIPRCNT/2 + 50, 0)
Score is 0 for GIPRCNT values of 100 or above, 50 for GIPRCNT values of 0, and 100 for GIPRCNT values of -100.

Comment: These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI National Service Center (NSC) number, which is contained in the
PUBCHEM_EXT_DATASOURCE_REGID field. In the NCI cell line identification system, MCF7 is panel number 5, cell number 1. PANELCODE or PANELNAME identify the NCI-60 cell panel. PANELNBR does NOT identify the NCI-60 panel.

EXPID is the NCI internal tracking number for the experiment identifier, and PREFIX = 'S' for the NSCs submitted through the NCI Chemical Agents repository.

Substance concentration unit is indicated in the data table, using the following abbreviations: M = molar (M), u = micrograms/milliliter (microg/mL), V = volumetric fraction.

M_GIPRCNT represents the mean growth percent for that experiment, and N_GIPRCNT indicates the number of values for that NSC within an experiment, while STDEV_GIPRCNT is the standard deviation. Most NSCs are tested once per experiment, resulting in EXP_COUNT = 1.

EXPID	PREFIX	CONCENTRATION_UNIT	CONCENTRATION	PANELNBR	CELLNBR	PANELNAME	CELLNAME	PANELCODE	M_GIPRCNT	N_GIPRCNT	EXP_COUNT
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	88.231	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	87.1119	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.4371	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.7113	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	97.2463	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	90.0129	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.7031	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	30.8539	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.2896	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.8526	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	83.1036	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	84.2194	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.3237	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.6034	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.6643	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	91.2503	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	94.8714	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	93.7372	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	112.6132	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	73.375	1	1

98-10-2 靶点实验数据