Compound Detail
CHEMBL3581353
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CC(C)=CCCC1(C)C=Cc2c(cc3c(c2O)C(=O)C[C@@H](c2cc(O)cc(O)c2)O3)O1
Basic Information
| ChEMBL ID | CHEMBL3581353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMWKLHZQLGFNOZ-JINQPTGOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.42
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 pr... | 28322565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25735399 | 10.1021/acs.jnatprod.5b00005 | THP-1 | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 1 | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 2 | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine