Compound Detail
CHEMBL3113166
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Basic Information
| ChEMBL ID | CHEMBL3113166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLLGXMASDDMGST-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.95
ALogP
7
HBA
3
HBD
113.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Ki 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | Ki | 6.28 | 6.245 | 530.0 | 2 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.1 | 6.1 | 790.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | Ki | = | 530.0 | nM | 6.28 | Uncompetitive inhibition of N-terminal His6-tagged human platelet 12-LOX using a... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | Ki | = | 620.0 | nM | 6.21 | Competitive inhibition of N-terminal His6-tagged human platelet 12-LOX using ara... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic aci... | 24393039 |
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 790.0 | nM | 6.1 | 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 | 6 |
| 24393039 | 10.1021/jm4016476 | No relevant target | 3 |
| 24393039 | 10.1021/jm4016476 | ADMET | 2 |
| 24393039 | 10.1021/jm4016476 | Liver microsome | 2 |
| 24393039 | 10.1021/jm4016476 | Plasma | 1 |
| 24393039 | 10.1021/jm4016476 | Cyclooxygenase | 1 |
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 1 |
| 24393039 | 10.1021/jm4016476 | Unchecked | 1 |
| 24393039 | 10.1021/jm4016476 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
Data from ChEMBL 36 via Core Engine