Compound Detail
CHEMBL3109730
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Basic Information
| ChEMBL ID | CHEMBL3109730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYJWXCFHIXLPHN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.39
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.24 | 5.4 | 580.0 | 3 |
| U-87 MG CHEMBL614247 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 580.0 | nM | 6.24 | Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubate... | 23871907 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of 5-LOX in human PMNL cells | 36201859 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using ar... | 23871907 |
| U-87 MG | IC50 | = | 23600.0 | nM | 4.63 | Antiproliferative activity against human U87MG cells after 72 hrs by MTT assay | 30583248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23871907 | 10.1016/j.ejmech.2013.06.039 | Polyunsaturated fatty acid 5-lipoxygenase | 4 |
| 23871907 | 10.1016/j.ejmech.2013.06.039 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 23871907 | 10.1016/j.ejmech.2013.06.039 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 30583248 | 10.1016/j.ejmech.2018.12.033 | U-87 MG | 1 |
| 36201859 | 10.1016/j.ejmech.2022.114788 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine