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

CHEMBL487035

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(/C=C/C(=O)/C=C(O)/C=C/c2ccc(CO)o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487035
Phase Preclinical
Structure Type MOL
InChI Key OLQXYAIRUWVAEW-DWRYVRSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.54
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O7
MW 386.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.75

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of TrxR preincuabatd for 2 mins 18678491

Literature References

PubMed DOI Target Context # Activities
18678491 10.1016/j.bmc.2008.07.054 A549 2
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1
18678491 10.1016/j.bmc.2008.07.054 MCF7 1
18678491 10.1016/j.bmc.2008.07.054 HepG2 1

Data from ChEMBL 36 via Core Engine