Compound Detail
CHEMBL3113198
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Basic Information
| ChEMBL ID | CHEMBL3113198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCPQZFQYOJQYFZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.56
ALogP
7
HBA
3
HBD
100.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.66 | 6.66 | 220.0 | 2 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.35 | 5.35 | 4500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 220.0 | nM | 6.66 | UV-vis cuvette-based assay: UV-vis cuvette-based assay. | - |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidoni... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 4500.0 | nM | 5.35 | UV-vis cuvette-based assay: UV-vis cuvette-based assay. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24393039 | 10.1021/jm4016476 | ADMET | 1 |
| 24393039 | 10.1021/jm4016476 | Unchecked | 1 |
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine