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Compound Detail

CHEMBL494082

XANTHOANGELOL B
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C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494082
Name XANTHOANGELOL B
Phase Preclinical
Structure Type MOL
InChI Key NCHZAFAGBAEJJJ-BAYITLGHSA-N
8
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.91
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.93

Activity Summary

IC50 11 meas. best 6.04
Kd 1 meas. best 4.4
Ki 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.04 5.6867 920.0 3
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.47 5.47 3390.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.38 5.38 4220.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.29 5.29 5080.0 1
HeLa
CHEMBL399
 IC50 4.71 4.71 19700.0 1
Neuraminidase
CHEMBL1795169
 Ki 4.68 4.68 20700.0 1
Neuraminidase
CHEMBL1795169
 IC50 4.65 4.65 22500.0 1
Caspase-3
CHEMBL2334
 IC50 4.55 4.55 28100.0 1
Histidine protein kinase SaeS
CHEMBL4295597
 Kd 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 920.0 nM 6.04 Superoxide-scavenging activity assessed as inhibition of formation of WST1 forma... 18558745
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of Staphylococcus aureus USA300 GFP-fused SaeRS after 8 hrs by fluore... 30388007
Sentrin-specific protease 7 IC50 = 3390.0 nM 5.47 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 4220.0 nM 5.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 4600.0 nM 5.34 Inhibition of Staphylococcus aureus USA300 SaeRS expressed in Escherichia coli B... 30388007
Sentrin-specific protease 8 IC50 = 5080.0 nM 5.29 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
HeLa IC50 = 19700.0 nM 4.71 Cytotoxicity against human HeLa cells assessed as reduction in cell survival aft... 30388007
Neuraminidase Ki = 20700.0 nM 4.68 Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) r... 21824777
Neuraminidase IC50 = 22500.0 nM 4.65 Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neur... 21824777
Caspase-3 IC50 = 28100.0 nM 4.55 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Histidine protein kinase SaeS Kd = 40000.0 nM 4.4 Binding affinity to Staphylococcus aureus SaeS kinase domain after 15 mins by fl... 30388007

Literature References

PubMed DOI Target Context # Activities
30388007 10.1021/acs.jmedchem.8b01012 Staphylococcus aureus 11
30388007 10.1021/acs.jmedchem.8b01012 Unchecked 10
30388007 10.1021/acs.jmedchem.8b01012 HeLa 3
30388007 10.1021/acs.jmedchem.8b01012 Histidine protein kinase SaeS 3
21824777 10.1016/j.bmcl.2011.06.130 Neuraminidase 2
18558745 10.1021/np800187f Unchecked 1
30388007 10.1021/acs.jmedchem.8b01012 Receptor-histidine kinase AgrC 1

Data from ChEMBL 36 via Core Engine