Compound Detail
CHEMBL399821
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Basic Information
| ChEMBL ID | CHEMBL399821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCHGUZOCNQYXGY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
6.07
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL4358 | IC50 | 8.22 | 8.055 | 6.0 | 2 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL2457 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.6 | uM | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid | 17656086 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of rabbit 15-lipoxygenase in presence of arachidonic acid | 17656086 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B | IC50 | = | 147.0 | nM | 6.83 | Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells | 17656086 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of platelet 12-lipoxygenase | 17656086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | Rattus norvegicus | 2 |
| 17656086 | 10.1016/j.bmcl.2007.07.011 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine