Compound Detail
CHEMBL3604186
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Basic Information
| ChEMBL ID | CHEMBL3604186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALEUULBCAKDXEM-ZVHZXABRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
4.41
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... | 26088337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26088337 | 10.1016/j.bmc.2015.05.045 | Prostaglandin E synthase | 4 |
| 26088337 | 10.1016/j.bmc.2015.05.045 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 26088337 | 10.1016/j.bmc.2015.05.045 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine