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

CHEMBL4876333

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
CCCCC/C=C\C=C\C(=O)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876333
Phase Preclinical
Structure Type MOL
InChI Key JDDRCLDJHAZTTI-CVWCMPNTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
4.04
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H25NO
MW 271.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.62

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.88 4.88 13300.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 13300.0 nM 4.88 Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induce... 33939429
Unchecked IC50 = 21600.0 nM 4.67 Inhibition of LPS-indued NF-kappaB activation in mouse RAW264.7 cells preincubat... 33939429

Literature References

PubMed DOI Target Context # Activities
33939429 10.1021/acs.jnatprod.1c00146 RAW264.7 10
33939429 10.1021/acs.jnatprod.1c00146 Unchecked 9
33939429 10.1021/acs.jnatprod.1c00146 Inhibitor of nuclear factor kappa-B kinase subunit alpha 4
33939429 10.1021/acs.jnatprod.1c00146 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine