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

CHEMBL4093506

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
CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)c(C(=O)O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093506
Phase Preclinical
Structure Type MOL
InChI Key WHNBKYRXAOMPAE-VSMNQWMWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
6.20
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.63

Activity Summary

IC50 2 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MRC5
CHEMBL614181
 IC50 4.0 4.0 100000.0 1
THP-1
CHEMBL614245
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MRC5 IC50 = 100000.0 nM 4.0 Cytotoxicity against human MRC5 cells after 48 hrs by resazurin dye-based fluore... 28075580
THP-1 IC50 = 100000.0 nM 4.0 Cytotoxicity against human THP1 cells after 48 hrs by resazurin dye-based fluore... 28075580

Literature References

PubMed DOI Target Context # Activities
28075580 10.1021/acs.jnatprod.6b00809 Staphylococcus aureus 2
28075580 10.1021/acs.jnatprod.6b00809 Enterococcus faecalis 2
28075580 10.1021/acs.jnatprod.6b00809 Enterococcus faecium 2
28075580 10.1021/acs.jnatprod.6b00809 Mycobacterium tuberculosis 1
28075580 10.1021/acs.jnatprod.6b00809 Acinetobacter baumannii 1
28075580 10.1021/acs.jnatprod.6b00809 MRC5 1
28075580 10.1021/acs.jnatprod.6b00809 THP-1 1
28075580 10.1021/acs.jnatprod.6b00809 L5178Y 1

Data from ChEMBL 36 via Core Engine