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Compound Detail

CHEMBL218232

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

Basic Information

ChEMBL ID CHEMBL218232
Phase Preclinical
Structure Type MOL
InChI Key GRBSLVSXBQWUSM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
1.96
ALogP
5
HBA
4
HBD
96.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H42N4O2S
MW 378.63
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 5.84 5.84 1440.0 1
HEK293
CHEMBL614818
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 1440.0 nM 5.84 Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... 17256835
HEK293 IC50 = 33300.0 nM 4.48 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835

Literature References

PubMed DOI Target Context # Activities
17010608 10.1016/j.bmcl.2006.09.026 Unchecked 1
17256835 10.1021/jm061198m Unchecked 1
17256835 10.1021/jm061198m J774.1 1
17256835 10.1021/jm061198m HEK293 1

Data from ChEMBL 36 via Core Engine