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Compound Detail

CHEMBL222162

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CCCCCCCCCCCCCCCCS(=O)(=O)NCCCOCCCCOCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222162
Phase Preclinical
Structure Type MOL
InChI Key ODVSHYHILDWTAK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.8
MW (Da)
5.94
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H56N2O4S
MW 492.81
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 4.65 4.65 22400.0 1
J774.1
CHEMBL4296442
 IC50 4.51 4.51 30900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 22400.0 nM 4.65 Inhibition of LPS-induced NF-kappaB production in HEK293 cells 17256835
J774.1 IC50 = 30900.0 nM 4.51 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