Compound Detail
CHEMBL326192
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COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL326192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSUHPIDTBSIZDY-HTXNQAPBSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
6.16
ALogP
6
HBA
2
HBD
129.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 6.82 | 6.8 | 151.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.5 | 5.455 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 151.0 | nM | 6.82 | Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leuk... | 8230122 |
| Leukotriene B4 receptor 1 | Ki | = | 167.0 | nM | 6.78 | Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... | 7932560 |
| U-937 | IC50 | = | 1100.0 | nM | 5.96 | Antagonistic activity to inhibit the calcium mobilization response in human U-93... | 8230122 |
| Homo sapiens | IC50 | = | 3200.0 | nM | 5.5 | Concentration of test compound required to inhibit 50% LTB4-induced degranulatio... | 7932560 |
| Homo sapiens | IC50 | = | 3900.0 | nM | 5.41 | Concentration of test compound required to inhibit 50% LTB4-induced calcium mobi... | 7932560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932560 | 10.1021/jm00046a017 | Homo sapiens | 2 |
| 7932560 | 10.1021/jm00046a017 | Leukotriene B4 receptor 1 | 1 |
| 8230122 | 10.1021/jm00074a013 | Leukotriene B4 receptor 1 | 1 |
| 8230122 | 10.1021/jm00074a013 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine