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Compound Detail

CHEMBL425926

CUDRAXANTHONE D
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C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425926
Name CUDRAXANTHONE D
Phase Preclinical
Structure Type MOL
InChI Key UIIGEZZURHDEDK-UHFFFAOYSA-N
8
Targets
15
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.04
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26O6
MW 410.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 2.37

Activity Summary

IC50 10 meas. best 6.56
Ki 4 meas. best 6.84
EC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 6.84 6.2175 143.0 4
Sialidase
CHEMBL5189
 IC50 6.56 6.23 278.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.32 5.32 4800.0 1
Plasma
CHEMBL613652
 IC50 5.21 5.21 6200.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16200.0 1
RAW264.7
CHEMBL612557
 IC50 4.79 4.79 16100.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.76 4.4633 17400.0 3
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 4.24 4.24 57600.0 1
Sterol O-acyltransferase 2
CHEMBL4465
 IC50 4.12 4.12 75200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 143.0 nM 6.84 Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Bu... 19285413
Sialidase IC50 = 278.0 nM 6.56 Inhibition of Clostridium perfringens neuraminidase by fluorimetry 19285413
Sialidase Ki = 435.9 nM 6.36 Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetr... 19285413
Sialidase Ki = 950.0 nM 6.02 Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Bu... 19285413
Sialidase IC50 = 1271.0 nM 5.9 Inhibition of Clostridium perfringens neuraminidase by fluorimetry 19285413
Sialidase Ki = 2230.0 nM 5.65 Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetr... 19285413
NON-PROTEIN TARGET EC50 = 4800.0 nM 5.32 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ... 27420919
Plasma IC50 = 6200.0 nM 5.21 Antioxidant activity against human plasma LDL oxidation by TBARS assay 16919944
Unchecked IC50 = 16200.0 nM 4.79 Inhibition of bakers yeast alpha-glucosidase by spectrophotometry 17950599
RAW264.7 IC50 = 16100.0 nM 4.79 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 26073007
Radical scavenging activity IC50 = 17400.0 nM 4.76 DPPH radical scavenging activity of Cudriana tricuspidata extracts 16203143
Radical scavenging activity IC50 = 25200.0 nM 4.6 Hydroxyl radical scavenging activity of Cudriana tricuspidata extracts 16203143
Sterol O-acyltransferase 1 IC50 = 57600.0 nM 4.24 Inhibition of human ACAT1 expressed in Hi5 cells 16919944
Sterol O-acyltransferase 2 IC50 = 75200.0 nM 4.12 Inhibition of human ACAT2 expressed in Hi5 cells 16919944
Radical scavenging activity IC50 = 92800.0 nM 4.03 Superoxide radical scavenging activity of Cudriana tricuspidata extracts 16203143

Literature References

PubMed DOI Target Context # Activities
19285413 10.1016/j.bmc.2009.02.042 Sialidase 8
16203143 10.1016/j.bmcl.2005.08.099 Radical scavenging activity 3
16203143 10.1016/j.bmcl.2005.08.099 HL-60 2
26073007 10.1016/j.bmcl.2015.05.062 RAW264.7 2
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 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
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
17950599 10.1016/j.bmcl.2007.10.007 Unchecked 1

Data from ChEMBL 36 via Core Engine