Compound Detail
CHEMBL139969
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CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1[S+]([O-])c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL139969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWKBWVLXVQEVBG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
7.43
ALogP
5
HBA
2
HBD
99.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.85
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor CHEMBL2095160 | Ki | 8.85 | 8.35 | 1.4 | 2 |
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Leukotriene B4 receptor CHEMBL2095160 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor | Ki | = | 1.4 | nM | 8.85 | Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... | 7473568 |
| Leukotriene B4 receptor 1 | Ki | = | 5.9 | nM | 8.23 | Binding affinity towards LTB4 receptor guinea pig spleen cells using [3H]LTB4 as... | 7473568 |
| Leukotriene B4 receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity towards human LTB4 receptor measured as inhibition of binding o... | 7473568 |
| Leukotriene B4 receptor | IC50 | = | 95.0 | nM | 7.02 | Inhibition of LTB4 induced expression of human neutrophil integrin CD11b/CD18. | 7473568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473568 | 10.1021/jm00022a006 | Leukotriene B4 receptor | 3 |
| 7473568 | 10.1021/jm00022a006 | Leukotriene B4 receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine