Compound Detail
CHEMBL1099326
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O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1099326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCBQJHASLYAXLH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
7.25
ALogP
6
HBA
2
HBD
118.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 10.15 | 8.65 | 0.1 | 2 |
| Leukotriene B4 receptor 2 CHEMBL3191 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.47 | 6.26 | 340.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.14 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 310.0 | nM | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 4.52 | hr | Rattus norvegicus |
| T1/2 | 4.52 | 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 | = | 0.07 | nM | 10.15 | Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as i... | 20380377 |
| Leukotriene B4 receptor 1 | IC50 | = | 71.0 | nM | 7.15 | Antagonist activity at FLAG-tagged human BLT1 receptor expressed in HEK293 cells... | 20380377 |
| Leukotriene B4 receptor 2 | IC50 | = | 143.0 | nM | 6.84 | Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells... | 20380377 |
| Cytochrome P450 2C9 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of CYP2C9 fluorescence method | 20380377 |
| Cytochrome P450 2C9 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of CYP2C9 by LC/MS method | 20380377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20380377 | 10.1021/jm1001919 | Rattus norvegicus | 8 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 1 | 2 |
| 20380377 | 10.1021/jm1001919 | Cytochrome P450 2C9 | 2 |
| 20380377 | 10.1021/jm1001919 | ADMET | 2 |
| 20380377 | 10.1021/jm1001919 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20380377 | 10.1021/jm1001919 | No relevant target | 1 |
| 20380377 | 10.1021/jm1001919 | Hepatocyte | 1 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 2 | 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 |
Data from ChEMBL 36 via Core Engine