Compound Detail
CHEMBL3104549
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Cc1c(C(N)C(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL3104549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGEHBVDSAURCGJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
2.32
ALogP
8
HBA
2
HBD
146.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Thoracic aorta CHEMBL2367449 | IC50 | 5.38 | 5.38 | 4168.7 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.12 | L/hr | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as su... | 24373735 |
| Thoracic aorta | IC50 | = | 4168.69 | nM | 5.38 | Ex vivo vasorelaxant activity in Wistar rat endothelium thoracic aortic ring ass... | 24373735 |
| Prostaglandin G/H synthase 2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production... | 24373735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24373735 | 10.1016/j.bmc.2013.12.008 | Mus musculus | 9 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Rattus norvegicus | 7 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | No relevant target | 7 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 1 | 6 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 2 | 5 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Liver | 5 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Plasma | 4 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Thoracic aorta | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | ADMET | 1 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | COX-1/COX-2 | 1 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine