Compound Detail
CHEMBL1099330
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O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1099330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQMZIBZJCFEUSM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
7.86
ALogP
5
HBA
2
HBD
106.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 9.32 | 8.005 | 0.5 | 2 |
| Neutrophil CHEMBL613710 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Leukotriene B4 receptor 2 CHEMBL3191 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.53 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 2110.0 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 | IC50 | = | 0.48 | nM | 9.32 | Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as i... | 20380377 |
| Neutrophil | IC50 | = | 1.8 | nM | 8.74 | Inhibition of LTB4-stimulated human neutrophils migration after 30 mins by using... | 20380377 |
| Leukotriene B4 receptor 1 | IC50 | = | 205.0 | nM | 6.69 | Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells... | 20380377 |
| Leukotriene B4 receptor 2 | IC50 | = | 3060.0 | nM | 5.51 | 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 | 7 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 1 | 2 |
| 20380377 | 10.1021/jm1001919 | ADMET | 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 | Neutrophil | 1 |
| 20380377 | 10.1021/jm1001919 | No relevant target | 1 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 2 | 1 |
| 20380377 | 10.1021/jm1001919 | Hepatocyte | 1 |
| 20380377 | 10.1021/jm1001919 | Unchecked | 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 |
| 20380377 | 10.1021/jm1001919 | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine