Compound Detail
CHEMBL1094348
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
O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1094348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMNJWRKGTYNGSA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
12
PK Parameters
15
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
8.33
ALogP
6
HBA
2
HBD
111.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 8.92 | 7.905 | 1.2 | 2 |
| Neutrophil CHEMBL613710 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Leukotriene B4 receptor 2 CHEMBL3191 | IC50 | 6.71 | 6.71 | 194.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 80571.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1871900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2000.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 11.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 2250.0 | nM | Rattus norvegicus |
| Cmax | 17581.53 | nM | Rattus norvegicus |
| Cmax | 192930.05 | nM | Rattus norvegicus |
| F | 88.0 | % | Rattus norvegicus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | IC50 | = | 1.19 | nM | 8.92 | Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as i... | 20380377 |
| Neutrophil | IC50 | = | 3.68 | nM | 8.43 | Inhibition of LTB4-stimulated human neutrophils migration after 30 mins by using... | 20380377 |
| Leukotriene B4 receptor 1 | IC50 | = | 129.0 | nM | 6.89 | Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells... | 20380377 |
| Leukotriene B4 receptor 2 | IC50 | = | 194.0 | nM | 6.71 | Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells... | 20380377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20380377 | 10.1021/jm1001919 | Rattus norvegicus | 24 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 1 | 2 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 2C9 | 2 |
| 20380377 | 10.1021/jm1001919 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20380377 | 10.1021/jm1001919 | ADMET | 2 |
| 20380377 | 10.1021/jm1001919 | Cynomolgus monkey | 2 |
| 20380377 | 10.1021/jm1001919 | Neutrophil | 1 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 2 | 1 |
| 20380377 | 10.1021/jm1001919 | No relevant target | 1 |
| 20380377 | 10.1021/jm1001919 | Hepatocyte | 1 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 1A2 | 1 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 2D6 | 1 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 2C19 | 1 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 3A4 | 1 |
| 20380377 | 10.1021/jm1001919 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine