Compound Detail
CHEMBL434057
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COc1cccc(-c2c3c(cc4cc(OCc5cccc(C6(O)CCOCC6)c5)ccc24)C(=O)OC3)c1
Basic Information
| ChEMBL ID | CHEMBL434057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYKRYKBJYXBVPQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.76
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.4 | 7.49 | 4.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 4.0 | nM | 8.4 | Test inhibition of LTB4 production in human peripheral blood polymorphonuclear l... | 8831761 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 80.0 | nM | 7.1 | Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxyge... | 8831761 |
| Homo sapiens | IC50 | = | 260.0 | nM | 6.58 | Compound was tested for the inhibition of LTB4 production in human whole blood (... | 8831761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831761 | 10.1021/jm960301c | Homo sapiens | 2 |
| 8831761 | 10.1021/jm960301c | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine