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Compound Detail

CHEMBL220744

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CCCCCCCCCCS(=O)(=O)NCCCN(CCCNCCCNCCCCNCCCN)CCCNS(=O)(=O)CCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220744
Phase Preclinical
Structure Type MOL
InChI Key IXOKZOASCAUAOE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

782.3
MW (Da)
5.87
ALogP
9
HBA
6
HBD
157.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
44
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H87N7O4S2
MW 782.30
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 6.37 6.37 430.0 1
HEK293
CHEMBL614818
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 430.0 nM 6.37 Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... 17256835
HEK293 IC50 = 2200.0 nM 5.66 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 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