Compound Detail
CHEMBL1939672
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Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1939672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJBGHQZHKFOORM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
3.29
ALogP
8
HBA
0
HBD
117.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 5.47 | 5.47 | 3388.4 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.46 | 5.46 | 3467.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.145 | 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 | = | 29.0 | nM | 7.54 | Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... | 21992176 |
| Aorta | IC50 | = | 3388.44 | nM | 5.47 | Vasorelaxation activity against KCl-induced contraction in isolated Wistar rat t... | 21992176 |
| Molecular identity unknown | IC50 | = | 3467.37 | nM | 5.46 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 2 | 5 |
| 21992176 | 10.1021/jm200715n | Aorta | 3 |
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 1 | 2 |
| 21992176 | 10.1021/jm200715n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine