Compound Detail

CHEMBL220746

CUDRAFLAVANONE A

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CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220746
Name	CUDRAFLAVANONE A
Phase	Preclinical
Structure Type	MOL
InChI Key	XPMCEWWRVJLSLM-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.5

MW (Da)

5.20

ALogP

HBA

HBD

96.2

PSA (Å²)

0.59

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	C25H26O6
MW	422.48
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	2.75

Activity Summary

IC50 12 meas. best 5.82

Ki 1 meas. best 5.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.82	5.82	1530.0	1
Unchecked CHEMBL612545	Ki	5.7	5.7	2010.0	1
Low molecular weight protein-tyrosine phosphatase A CHEMBL4542	IC50	5.56	5.56	2740.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.37	5.37	4310.0	1
Phosphotyrosine protein phosphatase CHEMBL4295521	IC50	5.29	5.29	5070.0	2
Pancreatic triacylglycerol lipase CHEMBL1687677	IC50	5.19	5.19	6500.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.02	5.02	9540.0	1
Tyrosine-protein phosphatase non-receptor type 12 CHEMBL3236	IC50	4.73	4.73	18610.0	1
Sterol O-acyltransferase 2 CHEMBL4465	IC50	4.61	4.61	24800.0	1
Plasma CHEMBL613652	IC50	4.37	4.37	43200.0	1
Sterol O-acyltransferase 1 CHEMBL2782	IC50	4.08	4.08	82400.0	1
Amine oxidase [flavin-containing] A CHEMBL3681	IC50	4.05	4.05	89700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1530.0	nM	5.82	Inhibition of Clostridium welchii neuraminidase	19660948
Unchecked	Ki	=	2010.0	nM	5.7	Noncompetitive inhibition of Clostridium welchii neuraminidase by Dixon plot	19660948
Low molecular weight protein-tyrosine phosphatase A	IC50	=	2740.0	nM	5.56	Inhibition of Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as s...	29275228
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	4310.0	nM	5.37	Inhibition of human PTP1B using p-nitrophenyl phosphate as substrate preincubate...	29275228
Phosphotyrosine protein phosphatase	IC50	=	5128.61	nM	5.29	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Phosphotyrosine protein phosphatase	IC50	=	5070.0	nM	5.29	Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s...	29275228
Pancreatic triacylglycerol lipase	IC50	=	6500.0	nM	5.19	Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitro...	26227773
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	9540.0	nM	5.02	Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate pr...	29275228
Tyrosine-protein phosphatase non-receptor type 12	IC50	=	18610.0	nM	4.73	Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substra...	29275228
Sterol O-acyltransferase 2	IC50	=	24800.0	nM	4.61	Inhibition of human ACAT2 expressed in Hi5 cells	16919944
Plasma	IC50	=	43200.0	nM	4.37	Antioxidant activity against human plasma LDL oxidation by TBARS assay	16919944
Sterol O-acyltransferase 1	IC50	=	82400.0	nM	4.08	Inhibition of human ACAT1 expressed in Hi5 cells	16919944
Amine oxidase [flavin-containing] A	IC50	=	89700.0	nM	4.05	Inhibition at monoamine oxidase in mouse brain	17608532

Literature References

PubMed	DOI	Target Context	# Activities
29275228	10.1016/j.ejmech.2017.11.087	Unchecked	4
19660948	10.1016/j.bmcl.2009.07.098	Unchecked	3
26227773	10.1016/j.bmcl.2015.07.017	Pancreatic triacylglycerol lipase	3
29275228	10.1016/j.ejmech.2017.11.087	Phosphotyrosine protein phosphatase	2
16919944	10.1016/j.bmcl.2006.08.032	Plasma	1
16919944	10.1016/j.bmcl.2006.08.032	Sterol O-acyltransferase 1	1
16919944	10.1016/j.bmcl.2006.08.032	Sterol O-acyltransferase 2	1
17608532	10.1021/np070059k	Amine oxidase [flavin-containing] A	1
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 12	1
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 22	1
29275228	10.1016/j.ejmech.2017.11.087	Tyrosine-protein phosphatase non-receptor type 1	1
29275228	10.1016/j.ejmech.2017.11.087	Low molecular weight protein-tyrosine phosphatase A	1

Data from ChEMBL 36 via Core Engine