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

CHEMBL3289924

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
CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289924
Phase Preclinical
Structure Type MOL
InChI Key UJOCWYJFYFOBLR-CRYYDKFDSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
7.05
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38O5
MW 478.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.75 5.75 1770.0 1
Tyrosinase
CHEMBL3318
 IC50 5.0 5.0 10110.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.91 4.91 12430.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12570.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.76 4.76 17410.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.7 4.7 20120.0 1
Cholinesterase
CHEMBL1914
 IC50 4.36 4.36 43660.0 1
Lipoxygenase
CHEMBL1641359
 IC50 4.08 4.08 83120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 1770.0 nM 5.75 Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 produ... 24938495
Tyrosinase IC50 = 10110.0 nM 5.0 Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 10 min... 34365131
Acetylcholinesterase IC50 = 12430.0 nM 4.91 Inhibition of AChE (unknown origin) after 5 mins by Ellman's method 24980117
Unchecked IC50 = 12570.0 nM 4.9 Inhibition of sPLA2-V (unknown origin) using substrate 1,2-bis(heptanoylthio)-gl... 24938495
Prostaglandin G/H synthase 2 IC50 = 17410.0 nM 4.76 Inhibition of human recombinant COX2 using arachidonic acid substrate assessed a... 24938495
Radical scavenging activity IC50 = 20120.0 nM 4.7 Antioxidant activity assessed as DPPH free radical scavenging activity 24980117
Cholinesterase IC50 = 43660.0 nM 4.36 Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method 24980117
Lipoxygenase IC50 = 83120.0 nM 4.08 Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay 24938495

Literature References

PubMed DOI Target Context # Activities
24980117 10.1016/j.ejmech.2014.06.034 NON-PROTEIN TARGET 2
24938495 10.1016/j.bmc.2014.05.052 Prostaglandin G/H synthase 1 2
24980117 10.1016/j.ejmech.2014.06.034 Radical scavenging activity 1
24980117 10.1016/j.ejmech.2014.06.034 ADMET 1
24980117 10.1016/j.ejmech.2014.06.034 Acetylcholinesterase 1
24980117 10.1016/j.ejmech.2014.06.034 Cholinesterase 1
24980117 10.1016/j.ejmech.2014.06.034 Unchecked 1
24938495 10.1016/j.bmc.2014.05.052 Unchecked 1
24938495 10.1016/j.bmc.2014.05.052 Prostaglandin G/H synthase 2 1
24938495 10.1016/j.bmc.2014.05.052 Lipoxygenase 1
34365131 10.1016/j.ejmech.2021.113744 Tyrosinase 1

Data from ChEMBL 36 via Core Engine