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

CHEMBL3356691

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)=CCOc1ccc(-c2c(C)c3cc(Br)cc(Br)c3oc2=O)cc1OCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356691
Phase Preclinical
Structure Type MOL
InChI Key VBCWWPCZQOPPAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

562.3
MW (Da)
7.98
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Br2O4
MW 562.30
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.31

Activity Summary

IC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lipoxygenase
CHEMBL1641359
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lipoxygenase IC50 = 37000.0 nM 4.43 Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleat... 25456384

Literature References

PubMed DOI Target Context # Activities
25456384 10.1016/j.bmc.2014.10.008 No relevant target 3
25456384 10.1016/j.bmc.2014.10.008 Lipoxygenase 1

Data from ChEMBL 36 via Core Engine