Compound Detail
CHEMBL3104557
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Cc1c(CC(=O)NCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3104557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGFGNKIWBGWQFL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.25
ALogP
7
HBA
1
HBD
120.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as su... | 24373735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24373735 | 10.1016/j.bmc.2013.12.008 | Mus musculus | 4 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 2 | 2 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 1 | 2 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine