Compound Detail
CHEMBL3113197
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Basic Information
| ChEMBL ID | CHEMBL3113197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMFFPQDLUGWSOM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.94
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.8 | 6.8 | 160.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.055 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 160.0 | nM | 6.8 | 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 | Liver microsome | 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