Compound Detail
CHEMBL292768
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCc1cc(C(C)=O)c([O-])cc1OCCCOc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1CCC(=O)[O-].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL292768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFQYUBLHBSIEEX-UHFFFAOYSA-K |
| Parent Compound | CHEMBL88337 |
| Active Moiety | CHEMBL88337 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.5
MW (Da)
4.98
ALogP
8
HBA
3
HBD
160.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | Ki | = | 1.2 | nM | 8.92 | Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... | - |
| Leukotriene B4 receptor 1 | IC50 | = | 4.0 | nM | 8.4 | In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... | - |
| Homo sapiens | IC50 | = | 320.0 | nM | 6.5 | Compound was evaluated for inhibition of LTB4 induced chemotaxis of human neutro... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80999-9 | Leukotriene B4 receptor 1 | 2 |
| - | 10.1016/S0960-894X(01)80999-9 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine