Compound Detail
CHEMBL129253
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O=C1OCc2c1cc1cc(OCc3cccc(C4(O)CC5COC(C4)O5)c3)ccc1c2-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL129253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDDCWWYSBQWYQR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
5.48
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.22 | 6.92 | 6.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.62 | 6.62 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 6.0 | nM | 8.22 | Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... | 8831761 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Leukotriene B4 production in human blood Polymorphonuclear neutrop... | 34213340 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 240.0 | nM | 6.62 | Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... | 8831761 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human 5-LO expressed in Sf9 cells by spectrophotometric assay | 34213340 |
| Homo sapiens | IC50 | = | 540.0 | nM | 6.27 | Compound was tested for the inhibition of LTB4 production in human whole blood (... | 8831761 |
| Homo sapiens | IC50 | = | 540.0 | nM | 6.27 | Inhibition of Leukotriene B4 production in human whole blood | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831761 | 10.1021/jm960301c | Homo sapiens | 2 |
| 8831761 | 10.1021/jm960301c | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Homo sapiens | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine