Compound Detail
CHEMBL3342848
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CC(C)C(=O)NCc1cnc(C(F)F)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3342848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQAWRPQETUPQHC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.88
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.22 | 7.85 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as sub... | 25260492 |
| Prostaglandin E synthase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-ind... | 25260492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin E synthase | 2 |
Data from ChEMBL 36 via Core Engine