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

CHEMBL4128685

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
COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128685
Phase Preclinical
Structure Type MOL
InChI Key XZDCIORWACLZKX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
2.36
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.75
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 C16H16O6
MW 304.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.92

Activity Summary

IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.46 4.46 35100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 35100.0 nM 4.46 Antiinflammatory activity in mouse RAW 264.7 cells assessed as inhibition of LPS... 35007071

Literature References

PubMed DOI Target Context # Activities
28409637 10.1021/acs.jnatprod.6b01069 MCF7 1
28409637 10.1021/acs.jnatprod.6b01069 HT-29 1
31359750 10.1021/acs.jnatprod.9b00151 L5178Y 1
31359750 10.1021/acs.jnatprod.9b00151 A2780 1
35007071 10.1021/acs.jnatprod.1c00900 RAW264.7 1

Data from ChEMBL 36 via Core Engine