Compound Detail
CHEMBL1743359
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Basic Information
| ChEMBL ID | CHEMBL1743359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWLSOWXNZPKENC-SSDOTTSWSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
236.3
MW (Da)
2.73
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
EC50 1 meas. best 4.85
Ki 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant human LOX5 using arachidonic acid as substrate preincu... | 26753816 |
| No relevant target | EC50 | = | 14000.0 | nM | 4.85 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 26753816 |
| No relevant target | IC50 | = | 43000.0 | nM | 4.37 | Antioxidant activity assessed as DPPH radical scavenging activity after 20 mins | 26753816 |
| Cytochrome P450 1A2 | Ki | = | 66000.0 | nM | 4.18 | Mechanism based inhibition of human cytochrome P450 1A2 measured by phenacetin O... | 16248836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 1A2 | 2 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | No relevant target | 2 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | Seed linoleate 13S-lipoxygenase-1 | 1 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 26753816 | 10.1016/j.bmc.2015.12.040 | Brain | 1 |
Data from ChEMBL 36 via Core Engine