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

CHEMBL373829

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
CCCCCCCCCCCCCCCCS(=O)(=O)NCCCN(CCCNCCCCNCCCN)CCCNS(=O)(=O)CCCCCCCCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373829
Phase Preclinical
Structure Type MOL
InChI Key WHSKLXDOSJXILD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

893.5
MW (Da)
10.57
ALogP
8
HBA
5
HBD
145.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
52
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H104N6O4S2
MW 893.53
Aromatic Rings 0
Heavy Atoms 60
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.31 5.31 4850.0 1
J774.1
CHEMBL4296442
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 4850.0 nM 5.31 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835
J774.1 IC50 = 15100.0 nM 4.82 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