Compound Detail

CHEMBL595333

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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595333
Phase	Preclinical
Structure Type	MOL
InChI Key	QBKQKZMPUZQDGD-ZQBVNWIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

756.7

MW (Da)

-2.55

ALogP

HBA

HBD

304.2

PSA (Å²)

0.06

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	C34H44O19
MW	756.71
Aromatic Rings	2
Heavy Atoms	53
NP-Likeness	1.69

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.58	4.49	26300.0	3
Radical scavenging activity CHEMBL613712	IC50	4.42	4.42	38300.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1033.98	ng.hr.mL-1	Rattus norvegicus
AUC	112137.89	ng.hr.mL-1	Rattus norvegicus
Cmax	289.15	nM	Rattus norvegicus
Cmax	647.8	nM	Rattus norvegicus
Tmax	1.489	hr	Rattus norvegicus
Tmax	0.492	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	26300.0	nM	4.58	Antioxidant activity assessed as inhibition of lipid peroxidation after 60 mins ...	19674906
NON-PROTEIN TARGET	IC50	=	33500.0	nM	4.47	Antioxidant activity assessed as inhibition of Fe3+ ion-induced 2-deoxyribose ox...	19674906
NON-PROTEIN TARGET	IC50	=	38000.0	nM	4.42	Antioxidant activity assessed as inhibition of H2O2-induced bovine serum albumin...	19674906
Radical scavenging activity	IC50	=	38300.0	nM	4.42	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	19674906

Literature References

PubMed	DOI	Target Context	# Activities
19665897	10.1016/j.bmc.2009.07.060	Rattus norvegicus	8
19674906	10.1016/j.bmc.2009.07.065	NON-PROTEIN TARGET	6
19674906	10.1016/j.bmc.2009.07.065	Radical scavenging activity	3

Data from ChEMBL 36 via Core Engine