Compound Detail
CHEMBL4281040
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Basic Information
| ChEMBL ID | CHEMBL4281040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVWWLJFWZOKLLA-ZZXKWVIFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
4.89
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 840.0 | nM | 6.08 | Inhibition of human N-terminal His-tagged 15-LOX expressed in Escherichia coli(R... | 30108915 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human N-terminal His-tagged 12-LOX expressed in Escherichia coli(R... | 30108915 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1670.0 | nM | 5.78 | Inhibition of human N-terminal His-tagged 5-LOX expressed in Escherichia coli(Ro... | 30108915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108915 | 10.1039/C7MD00390K | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 30108915 | 10.1039/C7MD00390K | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 30108915 | 10.1039/C7MD00390K | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine