Compound Detail
CHEMBL3581346
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COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1OC
Basic Information
| ChEMBL ID | CHEMBL3581346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGXFONKKRCFJMJ-NAVGAYGYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.76
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation p... | 28322565 |
| Prostaglandin G/H synthase 2 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre... | 28322565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25735399 | 10.1021/acs.jnatprod.5b00005 | NON-PROTEIN TARGET | 3 |
| 25735399 | 10.1021/acs.jnatprod.5b00005 | THP-1 | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 2 | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Prostaglandin G/H synthase 1 | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Unchecked | 1 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine