Compound Detail
CHEMBL3104553
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(C(N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3104553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJLPOYOMVVGYGX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
2.75
ALogP
9
HBA
1
HBD
143.8
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.95 | 5.95 | 1122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 740.0 | nM | 6.13 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Molecular identity unknown | IC50 | = | 1122.02 | nM | 5.95 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24373735 | 10.1016/j.bmc.2013.12.008 | No relevant target | 7 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Plasma | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine