Compound Detail
CHEMBL3909776
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O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2c2c1OCCO2
Basic Information
| ChEMBL ID | CHEMBL3909776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOHYBYFMVKIMJD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.8
MW (Da)
6.14
ALogP
5
HBA
3
HBD
88.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.87 | 7.645 | 13.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 13.4 | nM | 7.87 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 38.39 | nM | 7.42 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1... | 27865703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Prostaglandin E synthase | 2 |
Data from ChEMBL 36 via Core Engine