Compound Detail
CHEMBL2337401
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
Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL2337401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPXDLSQHFQLZKA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.76
ALogP
7
HBA
0
HBD
100.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.57 | 7.56 | 27.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.32 | 5.32 | 4786.3 | 1 |
| Aorta CHEMBL613606 | IC50 | 5.32 | 5.32 | 4786.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.012 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse... | 23534442 |
| Prostaglandin G/H synthase 2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 28.0 | nM | 7.55 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Aorta | IC50 | = | 4786.3 | nM | 5.32 | Vasorelaxant activity in Wistar rat endothelium-removed thoracic aortic rings as... | 23534442 |
| Molecular identity unknown | IC50 | = | 4786.3 | nM | 5.32 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23534442 | 10.1021/jm301370e | Rattus norvegicus | 8 |
| 23534442 | 10.1021/jm301370e | Aorta | 4 |
| 23534442 | 10.1021/jm301370e | Mus musculus | 1 |
| 23534442 | 10.1021/jm301370e | Unchecked | 1 |
| 23534442 | 10.1021/jm301370e | Prostaglandin G/H synthase 2 | 1 |
| 23534442 | 10.1021/jm301370e | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine