Compound Detail
CHEMBL236828
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CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3ccccc3)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL236828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAWCAPRTKCJAX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
7.02
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 7.14 | 6.785 | 72.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid | 17656086 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 372.0 | nM | 6.43 | Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid | 17656086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
Data from ChEMBL 36 via Core Engine