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Compound Detail

CHEMBL370126

MACLURAXANTHONE B
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C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)cc3c(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370126
Name MACLURAXANTHONE B
Phase Preclinical
Structure Type MOL
InChI Key QFYDCUMYVXSZFJ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.74
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O6
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 2.20

Activity Summary

IC50 10 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.54 5.54 2880.0 1
SK-OV-3
CHEMBL614925
 IC50 5.37 5.37 4240.0 1
Plasma
CHEMBL613652
 IC50 5.35 5.35 4500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.88 13300.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.81 4.42 15400.0 3
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38200.0 1
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2880.0 nM 5.54 Cytotoxicity against human A549 cells after 48 hrs by SRB assay 15787460
SK-OV-3 IC50 = 4240.0 nM 5.37 Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay 15787460
Plasma IC50 = 4500.0 nM 5.35 Antioxidant activity against human plasma LDL oxidation by TBARS assay 16919944
NON-PROTEIN TARGET IC50 = 13300.0 nM 4.88 Antiproliferative activity against rat HSC-T6 cells assessed as reduction in cel... 25322455
Radical scavenging activity IC50 = 15400.0 nM 4.81 DPPH radical scavenging activity of Cudriana tricuspidata extracts 16203143
Unchecked IC50 = 38200.0 nM 4.42 Inhibition of bakers yeast alpha-glucosidase by spectrophotometry 17950599
Radical scavenging activity IC50 = 47800.0 nM 4.32 Superoxide radical scavenging activity of Cudriana tricuspidata extracts 16203143
Radical scavenging activity IC50 = 74100.0 nM 4.13 Hydroxyl radical scavenging activity of Cudriana tricuspidata extracts 16203143
Sterol O-acyltransferase 1 IC50 = 96000.0 nM 4.02 Inhibition of human ACAT1 expressed in Hi5 cells 16919944

Literature References

PubMed DOI Target Context # Activities
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
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
11087602 10.1021/np000175m Human immunodeficiency virus 1 1
11087602 10.1021/np000175m CEM-SS 1
15787460 10.1021/np030481a A549 1
15787460 10.1021/np030481a SK-OV-3 1
25322455 10.1021/np5002797 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine