Compound Detail
CHEMBL112737
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1cccc([S+]([O-])Cc2ccc(OCCCCCCCCc3ccc(C(F)(F)F)cc3)c(/C=C/C(=O)O)n2)c1
Basic Information
| ChEMBL ID | CHEMBL112737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVKUKZDXLRSTSX-FBMGVBCBSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
7.05
ALogP
5
HBA
2
HBD
108.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 14.0 | nM | 7.85 | Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leuk... | 8230122 |
| U-937 | IC50 | = | 54.0 | nM | 7.27 | Antagonistic activity to inhibit the calcium mobilization response in human U-93... | 8230122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230122 | 10.1021/jm00074a013 | Leukotriene B4 receptor 1 | 1 |
| 8230122 | 10.1021/jm00074a013 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine