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

CHEMBL218283

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
CCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218283
Phase Preclinical
Structure Type MOL
InChI Key KYKMXVQPJCBMOO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.7
MW (Da)
1.94
ALogP
6
HBA
5
HBD
108.3
PSA (Ų)
0.15
QED
0
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H49N5O2S
MW 435.72
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 6.09 6.09 816.0 1
J774.1
CHEMBL4296442
 IC50 5.19 5.19 6470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 816.0 nM 6.09 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835
J774.1 IC50 = 6470.0 nM 5.19 Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... 17256835

Literature References

PubMed DOI Target Context # Activities
17256835 10.1021/jm061198m HEK293 1
17256835 10.1021/jm061198m J774.1 1
17256835 10.1021/jm061198m Unchecked 1

Data from ChEMBL 36 via Core Engine