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79778-41-9 靶点实验数据

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:KB
External ID: CHEMBL699877
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2002
Volume: 45
Issue: 14
First Page: 2904
Last Page: 2914
DOI: 10.1021/jm0102809

Target ChEMBL ID: CHEMBL398
ChEMBL Target Name: KB
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
218LD50=218uM
806LD50>806uM
775LD50>775uM
746LD50>746uM
249LD50=249uM
13.9LD50=13.9uM
931LD50>931uM
680LD50=680uM
1052LD50>1052uM
1149LD50>1149uM
804LD50>804uM
1149LD50>1149uM
809LD50=809uM
41LD50=41uM
1041LD50>1041uM
967LD50>967uM
10.1LD50=10.1uM
87LD50=87uM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Farnesyl pyrophosphate synthase
External ID: CHEMBL924793
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: 2008
Volume: 51
Issue: 7
First Page: 2187
Last Page: 2195
DOI: 10.1021/jm7015733

Target ChEMBL ID: CHEMBL1782
ChEMBL Target Name: Farnesyl diphosphate synthase
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 ValueStandard TypeStandard RelationStandard ValueStandard UnitsActivity CommentData Validity Comment
0.3931Ki=393.1nM
0.0752IC50=75.2nM
0.0121Ki=12.1nM
0.4529IC50=452.9nM
0.0822Ki=82.2nM
0.166IC50=166nM
0.0291Ki=29.1nM
0.3491IC50=349.1nM
0.3679Ki=367.9nM
2.427IC50=2427nM
0.1941Ki=194.1nM
0.3656IC50=365.6nM
0.3626Ki=362.6nM
0.1901IC50=190.1nM
0.0369Ki=36.9nM
1.052IC50=1052nM
0.195Ki=195nM
1.892IC50=1892nM
0.3197Ki=319.7nM
0.2588IC50=258.8nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Farnesyl pyrophosphate synthase
External ID: CHEMBL924794
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: 2008
Volume: 51
Issue: 7
First Page: 2187
Last Page: 2195
DOI: 10.1021/jm7015733

Target ChEMBL ID: CHEMBL1782
ChEMBL Target Name: Farnesyl diphosphate synthase
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 ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
0.0442Ki=44.2nM
0.0062IC50=6.2nM
0.00109Ki=1.09nM
0.0057IC50=5.7nM
3.6E-4Ki=0.36nM
0.0117IC50=11.7nM
0.0023Ki=2.3nM
0.0092IC50=9.2nM
0.3026Ki=302.6nM
0.3882IC50=388.2nM
0.0482Ki=48.2nM
0.0611IC50=61.1nM
0.078Ki=78nM
0.015IC50=15nM
0.0023Ki=2.3nM
0.0254IC50=25.4nM
0.0036Ki=3.6nM
0.0614IC50=61.4nM
0.0116Ki=11.6nM
0.0304IC50=30.4nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Rattus norvegicus
External ID: CHEMBL924795
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2008
Volume: 51
Issue: 7
First Page: 2187
Last Page: 2195
DOI: 10.1021/jm7015733

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard UnitsActivity Comment
LED=0.03mg kg-1
LED=0.001mg kg-1
LED=0.001mg kg-1
LED=3.0E-4mg kg-1
LED=0.001mg kg-1
LED=0.01mg kg-1
LED=0.001mg kg-1
LED=1mg kg-1
LED=0.01mg kg-1
LED=1.0E-4mg kg-1
LED=0.01mg kg-1
LED=0.01mg kg-1
LED=1.0E-4mg kg-1
LED=0.001mg kg-1
LED=0.3mg kg-1
LED=3.0E-4mg kg-1
LED=0.001mg kg-1
LED=1.0E-4mg kg-1
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Geranylgeranyl pyrophosphate synthase
External ID: CHEMBL681671
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: 2002
Volume: 45
Issue: 11
First Page: 2185
Last Page: 2196
DOI: 10.1021/jm010412y

Target ChEMBL ID: CHEMBL4769
ChEMBL Target Name: Geranylgeranyl pyrophosphate synthetase
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 ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
260IC50=260000nMOutside typical range
180IC50=180000nMOutside typical range
1.4IC50=1400nM
330IC50=330000nMOutside typical range
350IC50=350000nMOutside typical range
53IC50=53000nM
11IC50=11000nM
220IC50=220000nMOutside typical range
690IC50=690000nMOutside typical range
19IC50=19000nM
220IC50=220000nMOutside typical range
620IC50=620000nMOutside typical range
0.37IC50=370nM
0.31IC50=310nM
240IC50=240000nMOutside 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: CHEMBL998577
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: 2008
Volume: 16
Issue: 19
First Page: 8959
Last Page: 8967
DOI: 10.1016/j.bmc.2008.08.047
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
316.228IC50=316227.77nMOutside typical range
302IC50=302000nMOutside typical range
316.228IC50=316227.77nMOutside typical range
302IC50=302000nMOutside typical range
316.228IC50=316227.77nMOutside typical range
302IC50=302000nMOutside typical range
1.25893IC50=1258.93nM
7.9IC50=7900nM
1IC50=1000nM
10IC50=10000nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Leishmania donovani
External ID: CHEMBL706169
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: 2001
Volume: 44
Issue: 6
First Page: 909
Last Page: 916
DOI: 10.1021/jm0002578

Target ChEMBL ID: CHEMBL367
ChEMBL Target Name: Leishmania donovani
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
200IC50>200000nMOutside typical range
2.3IC50=2300nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
82.1IC50=82100nM
200IC50>200000nMOutside 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: CHEMBL681825
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: 2004
Volume: 47
Issue: 2
First Page: 375
Last Page: 384
DOI: 10.1021/jm0303709
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
13IC50=13000nM
251IC50=251000nMOutside typical range
11IC50=11000nM
22IC50=22000nM
6.9IC50=6900nM
213IC50=213000nMOutside typical range
12IC50=12000nM
14IC50=14000nM
190IC50=190000nMOutside typical range
66IC50=66000nM
41IC50=41000nM
7.4IC50=7400nM
63IC50=63000nM
1.96IC50=1960nM
11IC50=11000nM
40IC50=40000nM
25IC50=25000nM
44IC50=44000nM
56IC50=56000nM
18IC50=18000nM
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: CHEMBL681824
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: 2004
Volume: 47
Issue: 2
First Page: 375
Last Page: 384
DOI: 10.1021/jm0303709
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
14IC50=14000nM
19939IC50=19939000nMOutside typical range
13IC50=13000nM
21IC50=21000nM
6.2IC50=6200nM
2111IC50=2111000nMOutside typical range
28IC50=28000nM
24IC50=24000nM
597IC50=597000nMOutside typical range
122IC50=122000nMOutside typical range
83IC50=83000nM
16IC50=16000nM
121IC50=121000nMOutside typical range
503IC50=503000nMOutside typical range
15IC50=15000nM
47IC50=47000nM
55IC50=55000nM
110IC50=110000nMOutside typical range
127IC50=127000nMOutside typical range
35IC50=35000nM
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: CHEMBL681827
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: 2004
Volume: 47
Issue: 2
First Page: 375
Last Page: 384
DOI: 10.1021/jm0303709
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
12.5892IC50=12589.25nM
251.189IC50=251188.64nMOutside typical range
11.2202IC50=11220.18nM
21.3796IC50=21379.62nM
6.91831IC50=6918.31nM
213.796IC50=213796.21nMOutside typical range
12.0226IC50=12022.64nM
14.4544IC50=14454.4nM
190.546IC50=190546.07nMOutside typical range
66.0693IC50=66069.34nM
40.738IC50=40738.03nM
7.4131IC50=7413.1nM
63.0957IC50=63095.73nM
194.984IC50=194984.46nMOutside typical range
11.4815IC50=11481.54nM
39.8107IC50=39810.72nM
25.1189IC50=25118.86nM
43.6516IC50=43651.58nM
56.2341IC50=56234.13nM
18.197IC50=18197.01nM
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: CHEMBL681826
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: 2004
Volume: 47
Issue: 2
First Page: 375
Last Page: 384
DOI: 10.1021/jm0303709
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
14.4544IC50=14454.4nM
19952.6IC50=1.995262315E7nMOutside typical range
12.8825IC50=12882.5nM
20.893IC50=20892.96nM
6.16595IC50=6165.95nM
2089.3IC50=2089296.13nMOutside typical range
28.1838IC50=28183.83nM
23.9883IC50=23988.33nM
602.56IC50=602559.59nMOutside typical range
120.226IC50=120226.44nMOutside typical range
83.1764IC50=83176.38nM
15.4882IC50=15488.17nM
120.226IC50=120226.44nMOutside typical range
501.187IC50=501187.23nMOutside typical range
14.7911IC50=14791.08nM
46.7735IC50=46773.51nM
54.9541IC50=54954.09nM
109.648IC50=109647.82nMOutside typical range
125.893IC50=125892.54nMOutside typical range
34.6737IC50=34673.69nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:KB
External ID: CHEMBL700364
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: 2004
Volume: 47
Issue: 1
First Page: 175
Last Page: 187
DOI: 10.1021/jm030084x

Target ChEMBL ID: CHEMBL398
ChEMBL Target Name: KB
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
187LD50=187uM
127LD50=127uM
218LD50=218uM
1098LD50>1098uM
729LD50>729uM
36.8LD50=36.8uM
1009LD50>1009uM
963LD50>963uM
775LD50>775uM
746LD50>746uM
922LD50>922uM
257LD50=257uM
466LD50=466uM
492LD50=492uM
18.6LD50=18.6uM
782LD50=782uM
727LD50>727uM
1119LD50>1119uM
1090LD50>1090uM
322LD50=322uM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Hydroxyapatite
External ID: CHEMBL2026311
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL2363055
ChEMBL Target Name: Hydroxyapatite
ChEMBL Target Type: MACROMOLECULE - Target is a biological macromolecule (e.g., glycoproteins, hemozoin, hydroxyapatite)
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target
Standard TypeStandard RelationStandard ValueStandard Units
Activity=100%
Activity=98%
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 TypeStandard RelationStandard ValueStandard 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:ChEMBL 靶标:Severe acute respiratory syndrome coronavirus 2
External ID: CHEMBL4303805
Protocol: N/A
Comment: Target ChEMBL ID: CHEMBL4303835
ChEMBL Target Name: SARS-CoV-2
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: SARS-CoV-2 Screening Data
Standard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
Inhibition=-11.52%Outside typical range
Inhibition=5.09%
Inhibition=-1.71%
Inhibition=3.69%
Inhibition=22.47%
Inhibition=8.51%
Inhibition=-6.86%
Inhibition=-6.18%
Inhibition=-2.07%
Inhibition=3.91%
Inhibition=-5.9%
Inhibition=-2.45%
Inhibition=-5.55%
Inhibition=6.31%
Inhibition=-1.08%
Inhibition=12.7%
Inhibition=0.37%
Inhibition=8.88%
Inhibition=11.63%
Inhibition=-1.96%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:N/A
External ID: CHEMBL2026322
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020
Standard TypeStandard RelationStandard Value
LogD=-1.32
LogD=-8.01
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: CHEMBL2026321
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020
Standard TypeStandard RelationStandard Value
LogD=-5.04
LogD=-8.02
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Plasmodium falciparum
External ID: CHEMBL1217000
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: 2010
Volume: 18
Issue: 6
First Page: 2225
Last Page: 2231
DOI: 10.1016/j.bmc.2010.01.068

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsActivity CommentData Validity Comment
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50=0nMOutside typical range
IC50Not Determined
IC50Not Determined
IC50Not Determined
6IC50=6000nM
IC50Not Determined
IC50=0nMOutside typical range
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
100IC50=100000nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:PBMC
External ID: CHEMBL2026326
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL613107
ChEMBL Target Name: PBMC
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 TypeStandard UnitsActivity Comment
Inhibition%Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:L929
External ID: CHEMBL2026324
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL612267
ChEMBL Target Name: L929
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 TypeActivity Comment
ActivityDose-dependent effect
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Hydroxyapatite
External ID: CHEMBL2026315
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL2363055
ChEMBL Target Name: Hydroxyapatite
ChEMBL Target Type: MACROMOLECULE - Target is a biological macromolecule (e.g., glycoproteins, hemozoin, hydroxyapatite)
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target
Standard TypeStandard RelationStandard ValueStandard Units
Activity=100%
Activity=85%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Plasmodium falciparum
External ID: CHEMBL753354
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: 2001
Volume: 44
Issue: 6
First Page: 909
Last Page: 916
DOI: 10.1021/jm0002578

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
158IC50=158000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
7.7IC50=7700nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
56.7IC50=56700nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Hydroxyapatite
External ID: CHEMBL2026313
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL2363055
ChEMBL Target Name: Hydroxyapatite
ChEMBL Target Type: MACROMOLECULE - Target is a biological macromolecule (e.g., glycoproteins, hemozoin, hydroxyapatite)
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target
Standard TypeStandard RelationStandard ValueStandard Units
Activity=100%
Activity=96%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Entamoeba histolytica
External ID: CHEMBL1217007
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: 2010
Volume: 18
Issue: 6
First Page: 2225
Last Page: 2231
DOI: 10.1016/j.bmc.2010.01.068

Target ChEMBL ID: CHEMBL612853
ChEMBL Target Name: Entamoeba histolytica
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsActivity CommentData Validity Comment
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
IC50Not Determined
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Hydroxyapatite
External ID: CHEMBL2026319
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL2363055
ChEMBL Target Name: Hydroxyapatite
ChEMBL Target Type: MACROMOLECULE - Target is a biological macromolecule (e.g., glycoproteins, hemozoin, hydroxyapatite)
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target
Standard TypeStandard RelationStandard ValueStandard Units
Activity=93%
Activity=67%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Hydroxyapatite
External ID: CHEMBL2026317
Protocol: N/A
Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL2363055
ChEMBL Target Name: Hydroxyapatite
ChEMBL Target Type: MACROMOLECULE - Target is a biological macromolecule (e.g., glycoproteins, hemozoin, hydroxyapatite)
Relationship Type: M - Molecular target other than protein assigned
Confidence: Target assigned is molecular non-protein target
Standard TypeStandard RelationStandard ValueStandard Units
Activity=96%
Activity=82%
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: CHEMBL835402
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2005
Volume: 48
Issue: 9
First Page: 3130
Last Page: 3140
DOI: 10.1021/jm040132t
Standard TypeStandard RelationStandard Value
TI=4.11
TI=1.33
TI=4.02
TI=2.71
TI>12.24
TI>1621.82
TI=48.86
TI=106.25
TI=21.88
TI=4.23
TI=18.64
TI>6.73
TI>21.85
TI>7.99
TI=1.71
TI=11.39
TI=4.19
TI>20.07
TI=9.19
TI=8.19
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Entamoeba histolytica
External ID: CHEMBL676676
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: 2004
Volume: 47
Issue: 1
First Page: 175
Last Page: 187
DOI: 10.1021/jm030084x

Target ChEMBL ID: CHEMBL612853
ChEMBL Target Name: Entamoeba histolytica
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
44IC50=44000nM
74IC50=74000nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
13.3IC50=13300nM
200IC50>200000nMOutside typical range
71IC50=71000nM
96.1IC50=96100nM
39.5IC50=39500nM
63.7IC50=63700nM
64IC50=64000nM
60IC50=60000nM
20.5IC50=20500nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside 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:Trypanosoma cruzi
External ID: CHEMBL813357
Protocol: N/A
Comment: Journal: J. Med. Chem.
Year: 2001
Volume: 44
Issue: 6
First Page: 909
Last Page: 916
DOI: 10.1021/jm0002578

Target ChEMBL ID: CHEMBL368
ChEMBL Target Name: Trypanosoma cruzi
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
123IC50=123000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside 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:HFF
External ID: CHEMBL874944
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: 2005
Volume: 48
Issue: 9
First Page: 3130
Last Page: 3140
DOI: 10.1021/jm040132t

Target ChEMBL ID: CHEMBL614071
ChEMBL Target Name: HFF
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 ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
59.04IC50=59040nM
80.34IC50=80340nM
89.77IC50=89770nM
0.55IC50=550nM
72.52IC50=72520nM
2.4IC50=2400nM
25.31IC50=25310nM
41.95IC50=41950nM
160.8IC50=160800nMOutside typical range
51.22IC50=51220nM
132IC50=132000nMOutside typical range
44.63IC50=44630nM
8.11IC50=8110nM
90.23IC50=90230nM
126.4IC50=126400nMOutside typical range
30.92IC50=30920nM
68.43IC50=68430nM
43.22IC50=43220nM
120.9IC50=120900nMOutside typical range
69.25IC50=69250nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:NIAID 靶标:N/A
External ID: HIV Enzyme Data
Protocol: N/A
Comment: N/A
SpeciesStrainIsPseudotypeVirusAssayMethTargetMutationsIC50ModIC50IC50UnitICOtherPctICOtherPctUnitICOtherConcICOtherConcUnitKiModKiKiUnitKmKmUnitHostAnalogHostAnalogSpeciesRelResFoldChgModRelResFoldChgCommentsReferenceCitationOther Information
3' PROCESSINGIntegrase>100uM18662877EFFICIENT SYNTHESIS AND UTILIZATION OF PHENYL-SUBSTITUTED HETEROAROMATIC CARBOXYLIC ACIDS AS ARYL DIKETO ACID ISOSTERES IN THE DESIGN OF NOVEL HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2008, 18(16), 4521-4.
3' PROCESSINGIntegrase>100uM18662877EFFICIENT SYNTHESIS AND UTILIZATION OF PHENYL-SUBSTITUTED HETEROAROMATIC CARBOXYLIC ACIDS AS ARYL DIKETO ACID ISOSTERES IN THE DESIGN OF NOVEL HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2008, 18(16), 4521-4.
3' PROCESSINGIntegrase>100uM18662877EFFICIENT SYNTHESIS AND UTILIZATION OF PHENYL-SUBSTITUTED HETEROAROMATIC CARBOXYLIC ACIDS AS ARYL DIKETO ACID ISOSTERES IN THE DESIGN OF NOVEL HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2008, 18(16), 4521-4.
STRAND TRANSFERIntegrase>100uM18662877EFFICIENT SYNTHESIS AND UTILIZATION OF PHENYL-SUBSTITUTED HETEROAROMATIC CARBOXYLIC ACIDS AS ARYL DIKETO ACID ISOSTERES IN THE DESIGN OF NOVEL HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2008, 18(16), 4521-4.
HIV-1dTTP incorporation assay by liquid scintillationReverse transcriptase6.2uM19442130CHARACTERIZATION OF HIV-1 ENZYME REVERSE TRANSCRIPTASE INHIBITION BY THE COMPOUND 6-CHLORO-1,4-DIHYDRO-4-OXO-1-(BETA-D-RIBOFURANOSYL) QUINOLINE-3-CARBOXYLIC ACID THROUGH KINETIC AND IN SILICO STUDIES. Current HIV Research 2009, 7(3), 327-335.
HIV-1dTTP incorporation assay by liquid scintillationReverse transcriptase5.3uM19442130CHARACTERIZATION OF HIV-1 ENZYME REVERSE TRANSCRIPTASE INHIBITION BY THE COMPOUND 6-CHLORO-1,4-DIHYDRO-4-OXO-1-(BETA-D-RIBOFURANOSYL) QUINOLINE-3-CARBOXYLIC ACID THROUGH KINETIC AND IN SILICO STUDIES. Current HIV Research 2009, 7(3), 327-335.
HIV-1dTTP incorporation assay by liquid scintillationReverse transcriptase5uM19442130CHARACTERIZATION OF HIV-1 ENZYME REVERSE TRANSCRIPTASE INHIBITION BY THE COMPOUND 6-CHLORO-1,4-DIHYDRO-4-OXO-1-(BETA-D-RIBOFURANOSYL) QUINOLINE-3-CARBOXYLIC ACID THROUGH KINETIC AND IN SILICO STUDIES. Current HIV Research 2009, 7(3), 327-335.
HIV-1Nstandard reverse transcriptase assayReverse transcriptase50ug/mLSYNTHESIS AND HIV-1 REVERSE TRANSCRIPTASE INHIBITION ACTIVITY OF 1,4-NAPHTHOQUINONE DERIVATIVES. Chemistry of Natural Compounds 2012, 47(6), 883-887.
STRAND TRANSFERIntegrase>100uM18805696DISCOVERY OF 3-ACETYL-4-HYDROXY-2-PYRANONE DERIVATIVES AND THEIR DIFLUORIDOBORATE COMPLEXES AS A NOVEL CLASS OF HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry 2008, 16(19), 8988-98.
STRAND TRANSFERIntegrase>100uM18805696DISCOVERY OF 3-ACETYL-4-HYDROXY-2-PYRANONE DERIVATIVES AND THEIR DIFLUORIDOBORATE COMPLEXES AS A NOVEL CLASS OF HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry 2008, 16(19), 8988-98.
3'-PROCESSINGIntegrase>100uM18805696DISCOVERY OF 3-ACETYL-4-HYDROXY-2-PYRANONE DERIVATIVES AND THEIR DIFLUORIDOBORATE COMPLEXES AS A NOVEL CLASS OF HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry 2008, 16(19), 8988-98.
HIV-1STRAND TRANSFERIntegrase0.015uM19523819N-(4-FLUOROBENZYL)-3-HYDROXY-9;9-DIMETHYL-4-OXO-6;7;8;9-TETRAHYDRO-4H-PYRAZINO[1;2-A]PYRIMIDINE-2-CARBOXAMIDES A NOVEL CLASS OF POTENT HIV-1 INTEGRASE INHIBITORS. Bioorganic & Medical Chemistry Letters 2009, 19, 4245-9.
HIV-1HPLCProtease5.8uM18543149INHIBITION OF HIV-1 PROTEASE AND RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ACTIVITIES BY LONG CHAIN PHENOLS FROM THE SARCOTESTAS OF GINKGO BILOBA. Planta Medica 2008, 74(5), 532-534.
HIV-1RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ASSAYReverse transcriptase170.3uM18543149INHIBITION OF HIV-1 PROTEASE AND RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ACTIVITIES BY LONG CHAIN PHENOLS FROM THE SARCOTESTAS OF GINKGO BILOBA. Planta Medica 2008, 74(5), 532-534.
HIV-1HPLCProtease10.2uM18543149INHIBITION OF HIV-1 PROTEASE AND RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ACTIVITIES BY LONG CHAIN PHENOLS FROM THE SARCOTESTAS OF GINKGO BILOBA. Planta Medica 2008, 74(5), 532-534.
HIV-1RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ASSAYReverse transcriptase33.7uM18543149INHIBITION OF HIV-1 PROTEASE AND RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ACTIVITIES BY LONG CHAIN PHENOLS FROM THE SARCOTESTAS OF GINKGO BILOBA. Planta Medica 2008, 74(5), 532-534.
HIV-1HPLCProtease24.9uM18543149INHIBITION OF HIV-1 PROTEASE AND RNASE H OF HIV-1 REVERSE TRANSCRIPTASE ACTIVITIES BY LONG CHAIN PHENOLS FROM THE SARCOTESTAS OF GINKGO BILOBA. Planta Medica 2008, 74(5), 532-534.
HIV-13'-processingIntegrase>100uMCOMPOUNDS WITH HIV-1 INTEGRASE INHIBITORY ACTIVITY AND USE THEREOF AS ANTI-HIV/AIDS THERAPEUTICS. . Patent 2009, , .
HIV-1Strand TransferIntegrase>100uMCOMPOUNDS WITH HIV-1 INTEGRASE INHIBITORY ACTIVITY AND USE THEREOF AS ANTI-HIV/AIDS THERAPEUTICS. . Patent 2009, , .
HIV-13'-processingIntegrase>100uMCOMPOUNDS WITH HIV-1 INTEGRASE INHIBITORY ACTIVITY AND USE THEREOF AS ANTI-HIV/AIDS THERAPEUTICS. . Patent 2009, , .
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:KB
External ID: CHEMBL836410
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2005
Volume: 48
Issue: 9
First Page: 3130
Last Page: 3140
DOI: 10.1021/jm040132t

Target ChEMBL ID: CHEMBL398
ChEMBL Target Name: KB
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
137LD50=137uM
218LD50=218uM
1099LD50>1099uM
892LD50>892uM
746LD50>746uM
255LD50=255uM
107LD50=107uM
782LD50=782uM
1082LD50>1082uM
1119LD50>1119uM
1055LD50>1055uM
465LD50=465uM
13.9LD50=13.9uM
931LD50>931uM
91LD50=91uM
844LD50>844uM
354LD50=354uM
260LD50=260uM
499LD50=499uM
212LD50=212uM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Osteoclast
External ID: CHEMBL2026328
Protocol: N/A
Comment: Journal: Eur J Med Chem
Year: 2012
Volume: 52
First Page: 221
Last Page: 229
DOI: 10.1016/j.ejmech.2012.03.020

Target ChEMBL ID: CHEMBL612548
ChEMBL Target Name: Osteoclast
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 TypeActivity Comment
ActivityActive
ActivityActive
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 TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
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: CHEMBL850290
Protocol: N/A
Comment: Journal: J. Med. Chem.
Year: 2002
Volume: 45
Issue: 14
First Page: 2904
Last Page: 2914
DOI: 10.1021/jm0102809
Standard TypeStandard RelationStandard Value
TI<2
TI=267
TI=5
TI>19
TI>38
TI=29
TI=246
TI>16
TI=63
TI=21
TI>195
TI=13
TI>23
TI>473
TI>11
TI=24
TI>10
TI>11
TI=10
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 TypeStandard RelationStandard ValueStandard Text ValueStandard UnitsData 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:Plasmodium falciparum
External ID: CHEMBL769481
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: 2004
Volume: 47
Issue: 1
First Page: 175
Last Page: 187
DOI: 10.1021/jm030084x

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
18.4IC50=18400nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
28.8IC50=28800nM
2.12IC50=2120nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
0.83IC50=830nM
158IC50=158000nMOutside typical range
200IC50>200000nMOutside typical range
197IC50=197000nMOutside typical range
200IC50>200000nMOutside typical range
1.07IC50=1070nM
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside typical range
200IC50>200000nMOutside 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: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 TypeStandard RelationStandard ValueStandard Text ValueStandard UnitsData Validity Comment
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:Trypanosoma brucei rhodesiense
External ID: CHEMBL817404
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: 2002
Volume: 45
Issue: 14
First Page: 2904
Last Page: 2914
DOI: 10.1021/jm0102809

Target ChEMBL ID: CHEMBL612348
ChEMBL Target Name: Trypanosoma brucei rhodesiense
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
40IC50=40000nM
8IC50=8000nM
20.5IC50=20500nM
19.8IC50=19800nM
8.6IC50=8600nM
0.22IC50=220nM
21.3IC50=21300nM
31.7IC50=31700nM
5.4IC50=5400nM
50.6IC50=50600nM
1.7IC50=1700nM
102IC50=102000nMOutside typical range
34.4IC50=34400nM
8.6IC50=8600nM
99.8IC50=99800nM
92IC50=92000nM
0.96IC50=960nM
39.5IC50=39500nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Farnesyl pyrophosphate synthase
External ID: CHEMBL681890
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: 2003
Volume: 46
Issue: 24
First Page: 5171
Last Page: 5183
DOI: 10.1021/jm0302344

Target ChEMBL ID: CHEMBL1782
ChEMBL Target Name: Farnesyl diphosphate synthase
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
0.18IC50=180nM
43IC50=43000nM
0.51IC50=510nM
6.5IC50=6500nM
3.4IC50=3400nM
2.4IC50=2400nM
1.3IC50=1300nM
0.17IC50=170nM
7.8IC50=7800nM
5.9IC50=5900nM
1.3IC50=1300nM
0.16IC50=160nM
0.25IC50=250nM
76IC50=76000nM
3.2IC50=3200nM
0.21IC50=210nM
0.5IC50=500nM
4.6IC50=4600nM
1.9IC50=1900nM
0.16IC50=160nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Farnesyl pyrophosphate synthase
External ID: CHEMBL857167
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: 2003
Volume: 46
Issue: 24
First Page: 5171
Last Page: 5183
DOI: 10.1021/jm0302344

Target ChEMBL ID: CHEMBL1782
ChEMBL Target Name: Farnesyl diphosphate synthase
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
0.18197IC50=181.97nM
43.6516IC50=43651.58nM
0.51286IC50=512.86nM
6.45654IC50=6456.54nM
3.38844IC50=3388.44nM
2.34423IC50=2344.23nM
1.34896IC50=1348.96nM
0.16982IC50=169.82nM
7.76247IC50=7762.47nM
5.88844IC50=5888.44nM
1.28825IC50=1288.25nM
0.15849IC50=158.49nM
0.25119IC50=251.19nM
75.8578IC50=75857.76nM
3.23594IC50=3235.94nM
0.20893IC50=208.93nM
0.48978IC50=489.78nM
4.57088IC50=4570.88nM
1.86209IC50=1862.09nM
0.15849IC50=158.49nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Farnesyl pyrophosphate synthase
External ID: CHEMBL681891
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: 2003
Volume: 46
Issue: 24
First Page: 5171
Last Page: 5183
DOI: 10.1021/jm0302344

Target ChEMBL ID: CHEMBL1782
ChEMBL Target Name: Farnesyl diphosphate synthase
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 ValueStandard TypeStandard RelationStandard ValueStandard Units
0.017Ki=17nM
4.2Ki=4200nM
0.049Ki=49nM
0.62Ki=620nM
0.33Ki=330nM
0.23Ki=230nM
0.13Ki=130nM
0.016Ki=16nM
0.74Ki=740nM
0.56Ki=560nM
0.12Ki=120nM
0.015Ki=15nM
0.024Ki=24nM
7.3Ki=7300nM
0.3Ki=300nM
0.02Ki=20nM
0.047Ki=47nM
0.44Ki=440nM
0.18Ki=180nM
0.016Ki=16nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:The Scripps Research Institute Molecular Screening Center 靶标:N/A
External ID: ULK1_INH_LUMI_1536_1X%INH PRUN
Protocol: Assay Overview:

The purpose of this biochemical assay is to identify compounds that act as inhibitors of Unc-51 Like Autophagy Activating Kinase 1 (ULK1). In this assay, ULK1 enzyme is incubated with test compounds and Atg13 and ATP to start the reaction. ULK1 specifically phosphorylates the Atg13 avidin tagged fusion protein. Phosphoryated Atg13 is then targeted by the anti-phospho Atg13 Ab. Rabbit IgG acceptor beads then recognize this complex. Streptavidin coated donor beads recognize the avidin tag from the Atg13 fusion protein. As designed, test compounds that act as ULK1 inhibitors in the presence of ATP will prevent the phosphorylation of Atg13, thereby leading to decreased luminescence signal from the beads. Compounds are tested in singlicate at a nominal test concentration of 5.96 micromolar.

Protocol Summary:
Prior to the start of the assay, 2 microliters of assay buffer (50mM Tris-Cl pH7.5, 20mM Magnesium chloride, 1mM DTT, 0.01% Triton X-100, 0.01% DMSO and 0.1mg/mL BSA) were dispensed into columns 1 thru column 3 of 1536 microtiter plates. Next, 2 microliters of assay buffer containing 2.5nM of ULK1 enzyme were dispensed into columns 4 thru column 48. Then, 30 nL of test compound in DMSO, Staurosporine (33uM final highest concentration) in DMSO, or DMSO alone (0.6% final concentration) were added to the appropriate wells and incubated for 15 minutes at 25 degrees Celsius. The assay was started by dispensing 1 microliter of assay buffer containing 100nM of Atg13 and 100uM of ATP to all wells. Plates were centrifuged and incubated for 120 minutes at 25 degrees Celsius. Next, 1 microliter of anti-pAtg13 (Final 0.5nM), EDTA (Final 20mM) and Anti-Rabbit IgG Acceptor beads (Final 16ug/mL) in 1X AlphaLISA detection buffer were dispensed into all wells. Plates were centrifuged and incubated for 60 minutes at 25 degrees Celsius. Then, 1 microliter of Streptavidin Donor Beads (Final 32ug/mL) was dispensed into all wells. Plates were centrifuged and incubated for 60 minutes at 25 degrees Celsius. Alphascreen signal was determined using an EnVision microplate reader ((PerkinElmer, Turku, Finland) at 680nm excitation and 570nm emission.




The percent inhibition for each compound was calculated as follows:

100 *( ( Test_Compound - Median_Low_Control ) / ( Median_High_Control - Median_Low_Control ) )

Where:

Test_Compound is defined as wells containing ULK1 enzyme +Atg13/ATP in the presence of test compound
High_Control is defined as wells containing assay buffer (no enzyme) + Atg13/ATP and DMSO.
Low_Control is defined as the median of the wells containing test compounds.


PubChem Activity Outcome and Score:

Interval Cutoff

The reported PubChem Activity Score has been normalized to 100% observed primary inhibition. Negative % inhibition values are reported as activity score zero.

The activity score range for active compounds is 100-1, for inactive 1-0.

List of Reagents:

ULK1 enzyme (Sigma, part SRP0252-supplied by Derek Duckett)
Biotinylated-Atg13 (supplied by Derek Duckett)
Staurosporine (Enzo, part ALX-380-014)
Tris (Amresco, part 0497)
Magnesium chloride (Sigma, part M0631)
ATP (Sigma, part A6419)
DTT (Fisher, part BP172)
Triton X-100 (Sigma, part T9284)
DMSO (Fisher, part D159)
BSA (Calbiochem, part 126609)
EDTA (Fisher, part BP2482)
Anti-Atg13 pS318 Antibody (Rockland, part 600-401-C49)
AlphaScreen Rabbit IgG Detection Kit (Perkin Elmer, part 6760607M)
1536-well plates (Corning, part 7254)

Comment: Due to the size of the Scripps Molecular Screening Center compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the Scripps Molecular Screening Center.
Inhibition at 5.96 uM
22.35
22.25
22.13
22.12
21.66
21.27
21.26
20.92
20.86
20.64
20.53
20.47
20.41
20.16
20.16
20.1
20.02
19.97
19.73
19.69
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Trypanosoma brucei
External ID: CHEMBL808707
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: 2001
Volume: 44
Issue: 6
First Page: 909
Last Page: 916
DOI: 10.1021/jm0002578

Target ChEMBL ID: CHEMBL612849
ChEMBL Target Name: Trypanosoma brucei
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
PubChem Standard ValueStandard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
40IC50=40000nM
7.8IC50=7800nM
19.8IC50=19800nM
200IC50>200000nMOutside typical range
0.22IC50=220nM
21.3IC50=21300nM
31.7IC50=31700nM
5.4IC50=5400nM
1.7IC50=1700nM
27.9IC50=27900nM
99.8IC50=99800nM
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Escherichia coli
External ID: CHEMBL910461
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2006
Volume: 49
Issue: 25
First Page: 7331
Last Page: 7341
DOI: 10.1021/jm060492b

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard Units
IZ=24mm
IZ=9mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=13mm
IZ=9mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=7mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
IZ=0mm
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Type IV secretion-like conjugative transfer relaxase protein TraI
External ID: CHEMBL921469
Protocol: N/A
Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 30
First Page: 12282
Last Page: 12287
DOI: 10.1073/pnas.0702760104

Target ChEMBL ID: CHEMBL4296318
ChEMBL Target Name: Type IV secretion-like conjugative transfer relaxase protein TraI
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 TypeActivity Comment
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Type IV secretion-like conjugative transfer relaxase protein TraI
External ID: CHEMBL921470
Protocol: N/A
Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 30
First Page: 12282
Last Page: 12287
DOI: 10.1073/pnas.0702760104

Target ChEMBL ID: CHEMBL4296318
ChEMBL Target Name: Type IV secretion-like conjugative transfer relaxase protein TraI
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 TypeActivity Comment
ActivityActive
ActivityNot Active
ActivityActive
ActivityNot Active
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Collagenase ColQ1
External ID: CHEMBL5106982
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2022
Volume: 65
Issue: 19.0
First Page: 12933
Last Page: 12955
DOI: 10.1021/acs.jmedchem.2c00785

Target ChEMBL ID: CHEMBL5169213
ChEMBL Target Name: Collagenase ColQ1
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 TypeStandard RelationStandard ValueStandard Units
Inhibition=76%
Inhibition<5%
Inhibition<5%
Inhibition=63%
Inhibition<5%
Inhibition<5%
HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16
来源:ChEMBL 靶标:Rattus norvegicus
External ID: CHEMBL808362
Protocol: N/A
Comment: Journal: J Med Chem
Year: 2002
Volume: 45
Issue: 17
First Page: 3721
Last Page: 3738
DOI: 10.1021/jm020819i

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular
Standard TypeStandard RelationStandard ValueStandard UnitsData Validity Comment
ED50=0.061mg.kg-1
ED50=0.008mg.kg-1
ED50=0.04mg.kg-1
ED50=0.8mg.kg-1
ED50=0.06mg.kg-1
ED50=0.012mg.kg-1
ED50>3mg.kg-1
ED50=0.007mg.kg-1
ED50=0.1mg.kg-1
ED50=4.0E-4mg.kg-1Outside typical range
ED50=0.0011mg.kg-1
ED50=0.003mg.kg-1
ED50=0.005mg.kg-1
ED50=5.0E-4mg.kg-1
ED50>3mg.kg-1
ED50~0.015mg.kg-1
ED50>0.2mg.kg-1
ED50=0.15mg.kg-1
ED50=7.0E-5mg.kg-1Outside typical range