Compound Detail
CHEMBL1094347
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O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cncnc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1094347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRDONAYSGBGPJH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
6.98
ALogP
8
HBA
2
HBD
137.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Leukotriene B4 receptor 1 CHEMBL3911 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 0.2 | nM | 9.7 | Inhibition of LTB4-stimulated human neutrophils migration after 30 mins by using... | 20380377 |
| Leukotriene B4 receptor 1 | IC50 | = | 0.38 | nM | 9.42 | Antagonist activity at BLT1 receptor expressed in human HL60 cells assessed as i... | 20380377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20380377 | 10.1021/jm1001919 | Neutrophil | 1 |
| 20380377 | 10.1021/jm1001919 | Leukotriene B4 receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine