Compound Detail
CHEMBL112455
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Basic Information
| ChEMBL ID | CHEMBL112455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMGUQHOUZUGVOE-XUTLUUPISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
7.51
ALogP
6
HBA
1
HBD
71.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 6.1 | 6.1 | 789.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 460.0 | nM | 6.34 | Antagonistic activity to inhibit the calcium mobilization response in human U-93... | 8230122 |
| Leukotriene B4 receptor 1 | Ki | = | 789.0 | nM | 6.1 | Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leuk... | 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