Compound Detail

CHEMBL1173475

QUERCETIN DIHYDRATE

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O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173475
Name	QUERCETIN DIHYDRATE
Phase	Preclinical
Structure Type	MOL
InChI Key	OKXFBEYCJRMINR-UHFFFAOYSA-N
Parent Compound	CHEMBL50
Active Moiety	CHEMBL50

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.2

MW (Da)

1.99

ALogP

HBA

HBD

131.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12O8
MW	320.25
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	1.70

Activity Summary

IC50 13 meas. best 6.41

Ki 2 meas. best 4.7

Kd 1 meas. best 4.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aspartyl aminopeptidase CHEMBL1293263	IC50	6.41	6.41	385.1	1
Unchecked CHEMBL612545	IC50	6.3	4.934	498.4	5
Plasmodium falciparum CHEMBL364	IC50	5.6	5.3714	2511.9	7
Unchecked CHEMBL612545	Kd	4.7	4.7	20000.0	1
Unchecked CHEMBL612545	Ki	4.7	4.69	19900.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aspartyl aminopeptidase	IC50	=	385.08	nM	6.41	PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo...	-
Unchecked	IC50	=	498.41	nM	6.3	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Plasmodium falciparum	IC50	=	2511.89	nM	5.6	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	2511.89	nM	5.6	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	3162.28	nM	5.5	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	3981.07	nM	5.4	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	5011.87	nM	5.3	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Unchecked	IC50	=	5344.0	nM	5.27	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g...	19734910
Unchecked	Kd	=	20000.0	nM	4.7	Binding affinity to NT-647-NHS fluorescent dye-labeled dengue virus 3 NS2B-NS3 s...	25564380
Unchecked	Ki	=	19900.0	nM	4.7	Inhibition of dengue virus 3 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Unchecked	Ki	=	20700.0	nM	4.68	Inhibition of dengue virus 2 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Unchecked	IC50	=	22700.0	nM	4.64	Inhibition of dengue virus 3 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Unchecked	IC50	=	35200.0	nM	4.45	Inhibition of dengue virus 2 NS2B-NS3 serine protease assessed as reduction in h...	25564380
Unchecked	IC50	=	98460.0	nM	4.01	PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified...	-

Literature References

PubMed	DOI	Target Context	# Activities
22954387	10.1021/jm300804e	Protective antigen	11
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
25564380	10.1016/j.bmc.2014.12.015	Unchecked	5
22954387	10.1021/jm300804e	Unchecked	3
20565070	10.1021/np1000945	NON-PROTEIN TARGET	1
17417631	10.1038/nchembio873	Unchecked	1
-	10.1039/C1MD00105A	Fibroblast growth factor receptor 2	1
25564380	10.1016/j.bmc.2014.12.015	dengue virus type 2	1
25650313	10.1016/j.bmc.2014.12.067	DNA-3-methyladenine glycosylase	1

Data from ChEMBL 36 via Core Engine