Compound Detail
CHEMBL3956753
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc(Cl)c1Nc1nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c3c(c2[nH]1)OCCO3
Basic Information
| ChEMBL ID | CHEMBL3956753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGUYSAHGCWJSP-HDJSIYSDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.9
MW (Da)
5.89
ALogP
5
HBA
3
HBD
88.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.73 | 7.31 | 18.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 18.66 | nM | 7.73 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 128.6 | nM | 6.89 | 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