Compound Detail
CHEMBL50170
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CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL50170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPNVEWHXKSVOQN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
571.1
MW (Da)
8.16
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.52 | 6.37 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human p... | 8410991 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 19.0 | nM | 7.72 | Compound was tested for its binding activity towards 5-lipoxygenase activating p... | - |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 19.0 | nM | 7.72 | Tested for inhibition of leukotriene biosynthesis by binding to 5-lipoxygenase a... | 8410991 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 300.0 | nM | 6.52 | Compound was tested for its inhibitory activity against 5-lipoxygenase in rat. | - |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 600.0 | nM | 6.22 | 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 |
| - | 10.1016/S0960-894X(00)80459-X | Arachidonate 5-lipoxygenase-activating protein | 1 |
| - | 10.1016/S0960-894X(00)80459-X | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8410991 | 10.1021/jm00071a008 | Arachidonate 5-lipoxygenase-activating protein | 1 |
Data from ChEMBL 36 via Core Engine