Compound Detail
CHEMBL96921
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CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3C)S1
Basic Information
| ChEMBL ID | CHEMBL96921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWSJJOKWNQYIFI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
6.51
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human p... | 8410991 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3000.0 | nM | 5.52 | In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from ra... | 8410991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410991 | 10.1021/jm00071a008 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
Data from ChEMBL 36 via Core Engine