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

CHEMBL374054

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(CCCNCCCNCCCCNCCCN)CCCNS(=O)(=O)CCCCCCCCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374054
Phase Preclinical
Structure Type MOL
InChI Key BDMMANCUMXENBH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

950.6
MW (Da)
10.55
ALogP
9
HBA
6
HBD
157.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
56
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H111N7O4S2
MW 950.63
Aromatic Rings 0
Heavy Atoms 64
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.57 5.57 2680.0 1
J774.1
CHEMBL4296442
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2680.0 nM 5.57 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835
J774.1 IC50 = 5200.0 nM 5.28 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