Compound Detail
CHEMBL3895356
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Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c2[nH]1)OCCO3
Basic Information
| ChEMBL ID | CHEMBL3895356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSLCZLUCTIDWEL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.9
MW (Da)
6.45
ALogP
5
HBA
3
HBD
88.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 7.98 | 7.1867 | 10.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 10.41 | nM | 7.98 | Inhibition of human recombinant mPGES-1 expressed in CHO cells assessed as reduc... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 27.82 | nM | 7.56 | Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1... | 27865703 |
| Prostaglandin E synthase | IC50 | = | 959.6 | nM | 6.02 | Inhibition of mPGES-1 in human whole blood assessed as reduction in LPS-induced ... | 27865703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27865703 | 10.1016/j.bmcl.2016.10.079 | ADMET | 3 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Prostaglandin E synthase | 3 |
| 27865703 | 10.1016/j.bmcl.2016.10.079 | Molecular identity unknown | 2 |
Data from ChEMBL 36 via Core Engine