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Compound Detail

CHEMBL413552

QUERCETAGETIN
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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413552
Name QUERCETAGETIN
Phase Preclinical
Structure Type MOL
InChI Key ZVOLCUVKHLEPEV-UHFFFAOYSA-N
8
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
1.69
ALogP
8
HBA
6
HBD
151.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O8
MW 318.24
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.66

Activity Summary

IC50 21 meas. best 7.0
Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.0 6.3443 100.0 7
Synapsin-1
CHEMBL3817719
 IC50 6.82 6.82 150.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.47 6.47 340.0 5
Unchecked
CHEMBL612545
 Ki 6.31 6.31 489.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.91 5.91 1240.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.45 1300.0 2
Mitogen-activated protein kinase 8
CHEMBL1795174
 IC50 5.34 5.34 4600.0 1
Alpha-amylase 1A
CHEMBL2478
 IC50 4.99 4.99 10200.0 1
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
CHEMBL4660
 IC50 4.31 4.31 48600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 100.0 nM 7.0 IC50 was measured as concentration required to inhibit 50% of HIV-integrase inte... 7699704
Human immunodeficiency virus type 1 integrase IC50 = 100.0 nM 7.0 Inhibitory concentration against HIV-1 integrase by strand transfer method 9083480
Synapsin-1 IC50 = 150.0 nM 6.82 Inhibition of bovine brain synapsin-1 incubated for 1 hr by ATP-[gamma35S] bindi... 27046190
Serine/threonine-protein kinase pim-1 IC50 = 340.0 nM 6.47 Inhibition of PIM1 kinase 17637507
Serine/threonine-protein kinase pim-1 IC50 = 340.0 nM 6.47 Inhibition of human recombinant Pim1 by ATP depletion assay 19072652
Serine/threonine-protein kinase pim-1 IC50 = 340.0 nM 6.47 Inhibition of Pim1 after 15 mins by scintillation counting-based competition ass... 19256503
Serine/threonine-protein kinase pim-1 IC50 = 340.0 nM 6.47 Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins befo... 19414255
Serine/threonine-protein kinase pim-1 IC50 = 340.0 nM 6.47 Inhibition of recombinant PIM1 (unknown origin) expressed in Escherichia coli af... 30733087
Unchecked Ki = 489.0 nM 6.31 Binding affinity to Chikungunya virus NS3 28689975
Human immunodeficiency virus type 1 integrase IC50 = 600.0 nM 6.22 Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer 10841789
Human immunodeficiency virus type 1 integrase IC50 = 800.0 nM 6.1 Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method 9083480
Human immunodeficiency virus type 1 integrase IC50 = 800.0 nM 6.1 IC50 was measured as concentration required to inhibit 50% of HIV-integrase clea... 7699704
Human immunodeficiency virus type 1 integrase IC50 = 800.0 nM 6.1 Inhibition of HIV1 Integrase 20363627
Replicase polyprotein 1ab IC50 = 1240.0 nM 5.91 Inhibition of N-terminal full length GST-tagged SARS-CoV-2 3CLpro expressed in E... 37244162
Human immunodeficiency virus type 1 integrase IC50 = 1300.0 nM 5.89 Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing 10841789
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase expressed in P... 20951593
Mitogen-activated protein kinase 8 IC50 = 4600.0 nM 5.34 Inhibition of JNK1 in mouse JB6 C1 41 cell lysate incubated for 1 hr relative to... 35200035
Unchecked IC50 = 9700.0 nM 5.01 Inhibition of dephosphorylated glycogen phosphorylase 21856048
Alpha-amylase 1A IC50 = 10200.0 nM 4.99 Inhibition of human salivary alpha-amylase 18507367
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 IC50 = 48600.0 nM 4.31 Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuou... 21641214

Literature References

PubMed DOI Target Context # Activities
25190466 10.1016/j.bmcl.2014.07.093 Nuclear factor NF-kappa-B complex 4
35200035 10.1021/acs.jmedchem.1c01947 Unchecked 3
18507367 10.1021/jm800115x Alpha-amylase 1A 2
28689975 10.1016/j.bmc.2017.06.049 Unchecked 2
30733087 10.1016/j.bmc.2019.01.027 Serine/threonine-protein kinase pim-1 2
10841789 10.1021/jm990322h Human immunodeficiency virus type 1 integrase 2
17637507 10.1016/j.bmc.2007.06.025 Serine/threonine-protein kinase pim-1 2
7699704 10.1021/jm00006a006 Human immunodeficiency virus type 1 integrase 2
9083480 10.1021/jm960596u Human immunodeficiency virus type 1 integrase 2
19072652 10.1021/jm800937p Serine/threonine-protein kinase pim-1 1
19256503 10.1021/jm801242y Serine/threonine-protein kinase pim-1 1
15043421 10.1021/np034011s Cyclin-dependent kinase 5 1
8882428 10.1021/np960057s Monocyte 1
19414255 10.1016/j.bmcl.2009.04.061 Serine/threonine-protein kinase pim-1 1
20363627 10.1016/j.bmcl.2010.03.061 Human immunodeficiency virus type 1 integrase 1
20951593 10.1016/j.bmc.2010.09.041 Unchecked 1
21641214 10.1016/j.bmcl.2011.05.022 ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 1
36848846 10.1016/j.ejmech.2023.115220 Serine/threonine-protein kinase pim-1 1
21856048 10.1016/j.ejmech.2011.07.059 Unchecked 1
17189684 10.1016/j.bmcl.2006.12.029 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine