Compound Detail
CHEMBL177085
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Basic Information
| ChEMBL ID | CHEMBL177085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKSOWFDDMCSTFC-NKFKFSAASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
6.59
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of soybean 15-lipoxygenase by MBTH-DMAB method | 23047230 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 28800.0 | nM | 4.54 | Inhibition of recombinant human 15-lipoxygenase by MBTH-DMAB method | 23047230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15050630 | 10.1016/j.bmcl.2004.01.085 | Squalene--hopene cyclase | 1 |
| 23047230 | 10.1016/j.ejmech.2012.09.006 | Unchecked | 1 |
| 23047230 | 10.1016/j.ejmech.2012.09.006 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine