Compound Detail
CHEMBL2296824
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Basic Information
| ChEMBL ID | CHEMBL2296824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXYDTHWIVOJBPB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.5
MW (Da)
3.39
ALogP
6
HBA
1
HBD
44.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.05
Ki 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | Ki | 6.72 | 6.72 | 192.0 | 1 |
| Lipoxygenase CHEMBL1641359 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Seed linoleate 13S-lipoxygenase-1 CHEMBL4586 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Seed linoleate 13S-lipoxygenase-1 | Ki | = | 192.0 | nM | 6.72 | Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decreas... | - |
| Seed linoleate 13S-lipoxygenase-1 | IC50 | = | 8900.0 | nM | 5.05 | Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using l... | - |
| Lipoxygenase | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of soybean lipoxygenase | 28734245 |
| Radical scavenging activity | IC50 | = | 17300.0 | nM | 4.76 | Antioxidant activity assessed as inhibition of DPPH radical formation | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0506-7 | Seed linoleate 13S-lipoxygenase-1 | 2 |
| - | 10.1007/s00044-013-0506-7 | Radical scavenging activity | 1 |
| 28734245 | 10.1016/j.ejmech.2017.07.009 | Lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine