Compound Detail
CHEMBL3961834
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
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3c(c21)CC(C)(C)O3
Basic Information
| ChEMBL ID | CHEMBL3961834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXJFMYSYPOZGGT-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
532.9
MW (Da)
7.09
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.59 | 7.9025 | 2.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 2.6 | nM | 8.59 | Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induc... | 29519738 |
| Prostaglandin E synthase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 3.3 | nM | 8.48 | Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduct... | 29519738 |
| Prostaglandin E synthase | IC50 | = | 897.0 | nM | 6.05 | Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced P... | 29519738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Prostaglandin E synthase | 3 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | ADMET | 3 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Prostaglandin E synthase | 1 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Cytochrome P450 1A2 | 1 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Cytochrome P450 2D6 | 1 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Cytochrome P450 3A4 | 1 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Cytochrome P450 2C9 | 1 |
| 29519738 | 10.1016/j.bmcl.2018.02.048 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine