Compound Detail
CHEMBL37081
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Basic Information
| ChEMBL ID | CHEMBL37081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCGLTUBCAGZLHP-XYOKQWHBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
2.85
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arachidonate 12-lipoxygenase CHEMBL2741 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B CHEMBL3289 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arachidonate 12-lipoxygenase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma | 2016727 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 90.0 | nM | 7.05 | Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes | 2016727 |
| Polyunsaturated fatty acid lipoxygenase ALOX15B | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes | 2016727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 12 |
| - | 10.6019/CHEMBL5303304 | U2OS | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| 2016727 | 10.1021/jm00108a039 | Arachidonate 12-lipoxygenase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 26588045 | 10.1021/acs.jmedchem.5b00671 | Potassium channel subfamily K member 2 | 1 |
| 2016727 | 10.1021/jm00108a039 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 2016727 | 10.1021/jm00108a039 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 1 |
Data from ChEMBL 36 via Core Engine