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Compound Detail

CHEMBL221682

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CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCNCCCNS(=O)(=O)CCCCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221682
Phase Preclinical
Structure Type MOL
InChI Key CVEUHBGUCCTSLK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

781.3
MW (Da)
7.37
ALogP
8
HBA
6
HBD
140.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
45
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H88N6O4S2
MW 781.32
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 5.3 5.3 5000.0 1
HEK293
CHEMBL614818
 IC50 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 5000.0 nM 5.3 Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... 17256835
HEK293 IC50 = 10300.0 nM 4.99 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