Compound Detail

CHEMBL200640

CUDRATRICUSXANTHONE A

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C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200640
Name	CUDRATRICUSXANTHONE A
Phase	Preclinical
Structure Type	MOL
InChI Key	FUEJTEBWTNXAPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

4.74

ALogP

HBA

HBD

111.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 6.61

Ki 2 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sialidase CHEMBL5189	Ki	6.87	6.77	136.0	2
Sialidase CHEMBL5189	IC50	6.61	6.61	245.0	1
HCT-116 CHEMBL394	IC50	5.4	5.4	4000.0	1
SMMC-7721 CHEMBL613831	IC50	5.4	5.4	4000.0	1
SGC-7901 CHEMBL614909	IC50	5.4	5.4	4000.0	1
A549 CHEMBL392	IC50	5.23	5.23	5930.0	1
SK-OV-3 CHEMBL614925	IC50	5.15	5.15	7090.0	1
Radical scavenging activity CHEMBL613712	IC50	4.67	4.5433	21200.0	3
Unchecked CHEMBL612545	IC50	4.42	4.42	37700.0	1
Amine oxidase [flavin-containing] A CHEMBL3681	IC50	4.05	4.05	88300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sialidase	Ki	=	136.0	nM	6.87	Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Bu...	19285413
Sialidase	Ki	=	213.5	nM	6.67	Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetr...	19285413
Sialidase	IC50	=	245.0	nM	6.61	Inhibition of Clostridium perfringens neuraminidase by fluorimetry	19285413
HCT-116	IC50	=	4000.0	nM	5.4	Cytotoxicity against human HCT116 cells	19191562
SMMC-7721	IC50	=	4000.0	nM	5.4	Cytotoxicity against human SMMC7721 cells	19191562
SGC-7901	IC50	=	4000.0	nM	5.4	Cytotoxicity against human SGC7901 cells	19191562
A549	IC50	=	5930.0	nM	5.23	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	15787460
SK-OV-3	IC50	=	7090.0	nM	5.15	Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay	15787460
Radical scavenging activity	IC50	=	21300.0	nM	4.67	DPPH radical scavenging activity of Cudriana tricuspidata extracts	16203143
Radical scavenging activity	IC50	=	21200.0	nM	4.67	Hydroxyl radical scavenging activity of Cudriana tricuspidata extracts	16203143
Unchecked	IC50	=	37700.0	nM	4.42	Inhibition of bakers yeast alpha-glucosidase by spectrophotometry	17950599
Radical scavenging activity	IC50	=	51000.0	nM	4.29	Superoxide radical scavenging activity of Cudriana tricuspidata extracts	16203143
Amine oxidase [flavin-containing] A	IC50	=	88300.0	nM	4.05	Inhibition at monoamine oxidase in mouse brain	17608532

PubMed	DOI	Target Context	# Activities
19285413	10.1016/j.bmc.2009.02.042	Sialidase	4
16203143	10.1016/j.bmcl.2005.08.099	Radical scavenging activity	3
16203143	10.1016/j.bmcl.2005.08.099	HL-60	2
16203143	10.1016/j.bmcl.2005.08.099	HT-29	1
16203143	10.1016/j.bmcl.2005.08.099	SK-OV-3	1
16203143	10.1016/j.bmcl.2005.08.099	AGS	1
16203143	10.1016/j.bmcl.2005.08.099	A549	1
17608532	10.1021/np070059k	Amine oxidase [flavin-containing] A	1
17950599	10.1016/j.bmcl.2007.10.007	Unchecked	1
15787460	10.1021/np030481a	A549	1
15787460	10.1021/np030481a	SK-OV-3	1
19191562	10.1021/np800644y	HCT-116	1
19191562	10.1021/np800644y	SMMC-7721	1
19191562	10.1021/np800644y	SGC-7901	1

Data from ChEMBL 36 via Core Engine