Compound Detail
CHEMBL2152710
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Basic Information
| ChEMBL ID | CHEMBL2152710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFWIGRGDVKSTG-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
3.09
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.75 | 6.5586 | 180.0 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human mPGES-1 | 24900537 |
| Prostaglandin E synthase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... | 26088337 |
| Prostaglandin E synthase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human mPGES-1 assessed as production of PGE2 by cell based assay | 24900537 |
| Prostaglandin E synthase | IC50 | = | 198.0 | nM | 6.7 | Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysi... | 26653180 |
| Prostaglandin E synthase | IC50 | = | 284.0 | nM | 6.55 | Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 ... | 26653180 |
| Prostaglandin E synthase | IC50 | = | 607.0 | nM | 6.22 | Inhibition of mPGES-1 in human whole blood | 24900537 |
| Prostaglandin E synthase | IC50 | = | 607.0 | nM | 6.22 | Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of... | 26653180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Prostaglandin E synthase | 4 |
| 24900537 | 10.1021/ml300201e | Prostaglandin E synthase | 3 |
| 26653180 | 10.1021/acs.jmedchem.5b01249 | Cyclooxygenase | 2 |
| 26088337 | 10.1016/j.bmc.2015.05.045 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine