Compound Detail

CHEMBL82242

QUERCITRIN

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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82242
Name	QUERCITRIN
Phase	Preclinical
Structure Type	MOL
InChI Key	OXGUCUVFOIWWQJ-HQBVPOQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

448.4

MW (Da)

0.49

ALogP

HBA

HBD

190.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C21H20O11
MW	448.38
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	2.17

Activity Summary

IC50 31 meas. best 6.82

Ki 4 meas. best 5.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member B1 CHEMBL1900	IC50	6.82	6.26	150.0	2
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	6.8	6.8	160.0	1
Nonstructural protein 5 CHEMBL4295629	IC50	5.77	5.725	1700.0	2
Dengue virus CHEMBL613757	IC50	5.77	5.77	1700.0	1
No relevant target CHEMBL2362975	IC50	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	5.58	4.71	2606.0	7
Arginase CHEMBL3108635	Ki	5.1	5.1	7900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.09	5.09	8100.0	1
Microcystis aeruginosa CHEMBL612942	IC50	5.05	5.05	9000.0	1
Aldo-keto reductase family 1 member B1 CHEMBL3081	IC50	5.0	5.0	10000.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	4.93	4.93	11800.0	1
Arginase CHEMBL3108635	IC50	4.91	4.91	12200.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.83	4.83	14740.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.75	4.75	18000.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	4.6	4.6	25000.0	1
Unchecked CHEMBL612545	Ki	4.59	4.57	25700.0	2
Aldo-keto reductase family 1 member C21 CHEMBL1075270	IC50	4.48	4.48	33300.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	4.4	4.4	39600.0	1
Dolichospermum flos-aquae CHEMBL614614	IC50	4.35	4.35	45000.0	1
Solute carrier organic anion transporter family member 2B1 CHEMBL1743124	IC50	4.2	4.2	63095.7	2
Tyrosinase CHEMBL3318	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member B1	IC50	=	150.0	nM	6.82	Inhibition of human recombinant aldose reductase	18165015
Aldo-keto reductase family 1 member B1	IC50	=	160.0	nM	6.8	Inhibition of rat lens aldose reductase	18298080
Dengue virus	IC50	=	1700.0	nM	5.77	Antiviral activity against Dengue virus assessed as inhibition of viral replicat...	25305334
Nonstructural protein 5	IC50	=	1700.0	nM	5.77	Inhibition of dengue virus NS5 RNA dependent RNA polymerase	31128447
Aldo-keto reductase family 1 member B1	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant aldose reductase using D-glyceraldehyde as subst...	22261024
Nonstructural protein 5	IC50	=	2100.0	nM	5.68	Inhibition of DENV/NS5 RNA-dependent RNA polymerase	37159959
No relevant target	IC50	=	2200.0	nM	5.66	Antioxidant activity assessed as DPPH radical scavenging activity measured after...	29300477
Unchecked	IC50	=	2606.0	nM	5.58	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Arginase	Ki	=	7900.0	nM	5.1	Noncompetitive inhibition of Leishmania amazonensis recombinant arginase express...	24521209
NON-PROTEIN TARGET	IC50	=	8100.0	nM	5.09	Antioxidant activity assessed as superoxide-scavenging activity by nitrite metho...	9461655
Microcystis aeruginosa	IC50	=	9000.0	nM	5.05	Antialgal activity against Microcystis aeruginosa NIES 44 after 24 hrs by fluoro...	-
Aldo-keto reductase family 1 member B1	IC50	=	10000.0	nM	5.0	In vitro inhibition of partially purified calf lens aldose reductase; value rang...	3121857
Bifunctional epoxide hydrolase 2	IC50	=	11800.0	nM	4.93	Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthal...	27246857
Arginase	IC50	=	12200.0	nM	4.91	Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherich...	24521209
Unchecked	IC50	=	12460.0	nM	4.9	Inhibition of human RNase H by FRET assay	18763827
Unchecked	IC50	=	13938.0	nM	4.86	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Xanthine dehydrogenase/oxidase	IC50	=	14740.0	nM	4.83	Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotome...	12444671
Amine oxidase [flavin-containing] A	IC50	=	18000.0	nM	4.75	Inhibition of MAO-A (unknown origin)	29335210
Unchecked	IC50	=	21270.0	nM	4.67	Inhibition of HIV2 RNase H by FRET assay	18763827
Serine/threonine-protein kinase pim-2	IC50	=	25000.0	nM	4.6	Inhibition of Pim2 kinase	18163587

Literature References

PubMed	DOI	Target Context	# Activities
31427220	10.1016/j.bmcl.2019.07.048	Nakaseomyces glabratus	6
27623545	10.1016/j.bmcl.2016.08.094	NON-PROTEIN TARGET	5
11549443	10.1016/s0960-894x(01)00467-x	Plasmodium falciparum	4
37252098	10.1039/d3md00078h	Solute carrier organic anion transporter family member 2B1	4
6436442	10.1021/np50034a026	Aldo-keto reductase family 1 member B1	4
17997321	10.1016/j.bmc.2007.10.072	BGC-823	4
31427220	10.1016/j.bmcl.2019.07.048	Candida albicans	4
25564380	10.1016/j.bmc.2014.12.015	Unchecked	4
18763827	10.1021/np8002518	Unchecked	4
7775983	10.1021/np50117a005	Unchecked	3
27246857	10.1016/j.bmc.2016.05.034	Bifunctional epoxide hydrolase 2	3
24387347	10.1021/np400772h	NON-PROTEIN TARGET	3
10096863	10.1021/np9801559	NON-PROTEIN TARGET	3
24521209	10.1021/np400717m	Arginase	3
25397870	10.1021/np500231g	NON-PROTEIN TARGET	2
25096296	10.1016/j.bmcl.2014.07.010	Neuraminidase	2
9214739	10.1021/np970025k	Adenosine receptor A1	2
17994703	10.1021/np070327e	Osteoclast	2
20408551	10.1021/np1000329	Rattus norvegicus	2
19944611	10.1016/j.bmc.2009.11.015	No relevant target	2

Data from ChEMBL 36 via Core Engine