Compound Detail
CHEMBL3113386
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Basic Information
| ChEMBL ID | CHEMBL3113386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWTWLTRLLPUALI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
3.92
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 5.21 | 5.21 | 6200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 6200.0 | nM | 5.21 | UV-vis cuvette-based assay: UV-vis cuvette-based assay. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine