Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL253514

XENOGNOSIN B
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253514
Name XENOGNOSIN B
Phase Preclinical
Structure Type MOL
InChI Key XKHHKXCBFHUOHM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.88
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O5
MW 284.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.98

Activity Summary

IC50 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.47 4.39 34100.0 2
HeLa
CHEMBL399
 IC50 4.16 4.16 69800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 34100.0 nM 4.47 Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay 18440233
NON-PROTEIN TARGET IC50 = 49300.0 nM 4.31 Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay 18440233
HeLa IC50 = 69800.0 nM 4.16 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 18440233

Literature References

PubMed DOI Target Context # Activities
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
17950610 10.1016/j.bmc.2007.10.004 PANC-1 1
18440233 10.1016/j.bmc.2008.04.016 A549 1
18440233 10.1016/j.bmc.2008.04.016 HeLa 1
18440233 10.1016/j.bmc.2008.04.016 HT-1080 1
19124248 10.1016/j.bmc.2008.12.033 DLD-1 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine