Compound Detail
CHEMBL112338
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COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(N)c3)nc2/C=C/C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL112338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGDCPFCWGRZBEA-HTXNQAPBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
6.04
ALogP
6
HBA
2
HBD
117.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.33
IC50 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.33 | 8.33 | 4.7 | 2 |
| U-937 CHEMBL612794 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 4.7 | nM | 8.33 | Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leuk... | 8230122 |
| Leukotriene B4 receptor 1 | Ki | = | 4.7 | nM | 8.33 | Inhibition of [3H]LTB4 binding to human neutrophils | 8809171 |
| U-937 | IC50 | = | 74.0 | nM | 7.13 | Antagonistic activity to inhibit the calcium mobilization response in human U-93... | 8230122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8809171 | 10.1021/jm960248s | Mus musculus | 3 |
| 8230122 | 10.1021/jm00074a013 | Leukotriene B4 receptor 1 | 1 |
| 8230122 | 10.1021/jm00074a013 | U-937 | 1 |
| 8809171 | 10.1021/jm960248s | Leukotriene B4 receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine