Compound Detail
CHEMBL129463
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CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL129463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGHWHQVSFVVCAO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
6.89
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.4
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor CHEMBL2095160 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
| Leukotriene B4 receptor CHEMBL2095160 | Ki | 8.4 | 7.92 | 4.0 | 2 |
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.4 | 7.92 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of LTB4-induced up-regulation of human neutrophil CD11b/CD18 integrin | 8254628 |
| Leukotriene B4 receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of LTB4 induced expression of human neutrophil integrin CD11b/CD18. | 7473568 |
| Leukotriene B4 receptor 1 | Ki | = | 4.0 | nM | 8.4 | Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membran... | 8254628 |
| Leukotriene B4 receptor | Ki | = | 4.0 | nM | 8.4 | Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... | 7473568 |
| Leukotriene B4 receptor 1 | Ki | = | 36.0 | nM | 7.44 | Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expres... | 8254628 |
| Leukotriene B4 receptor | Ki | = | 36.0 | nM | 7.44 | Binding affinity towards human LTB4 receptor measured as inhibition of binding o... | 7473568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473568 | 10.1021/jm00022a006 | Leukotriene B4 receptor | 3 |
| 8254628 | 10.1021/jm00076a030 | Leukotriene B4 receptor 1 | 2 |
| 8254628 | 10.1021/jm00076a030 | Leukotriene B4 receptor | 1 |
Data from ChEMBL 36 via Core Engine