Compound Detail
CHEMBL3342850
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CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3342850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGZHNZPNCFKKSD-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.9
MW (Da)
5.60
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.0 | 7.48 | 10.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as sub... | 25260492 |
| Prostaglandin E synthase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-ind... | 25260492 |
| Prostaglandin E synthase | IC50 | = | 328.0 | nM | 6.48 | Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced... | 25260492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin E synthase | 3 |
Data from ChEMBL 36 via Core Engine