Compound Detail
CHEMBL374052
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CCCCCCCCS(=O)(=O)NCCCN(CCCNCCCNCCCCNCCCN)CCCNS(=O)(=O)CCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL374052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIPQZFSOZGJNQT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
726.2
MW (Da)
4.31
ALogP
9
HBA
6
HBD
157.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
40
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of LPS-induced NF-kappaB production in HEK293 cells | 17256835 |
| J774.1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of LPS-induced nitric oxide production in murine J774.1 cells by auto... | 17256835 |
| Blood | IC50 | = | 7770.0 | nM | 5.11 | Inhibition of LPS-induced IL6 release in human whole blood | 17256835 |
| Blood | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of LPS-induced TNFalpha release in human whole blood | 17256835 |
| Blood | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of LPS-induced IL8 release in human whole blood | 17256835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17256835 | 10.1021/jm061198m | Blood | 3 |
| 17256835 | 10.1021/jm061198m | HEK293 | 1 |
| 17256835 | 10.1021/jm061198m | J774.1 | 1 |
| 17256835 | 10.1021/jm061198m | Unchecked | 1 |
| 17256835 | 10.1021/jm061198m | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine