Compound Detail
CHEMBL1939676
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COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO[N+](=O)[O-])c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL1939676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKEKUEBGNLSUBT-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.16
ALogP
9
HBA
0
HBD
127.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.77 | 6.77 | 170.0 | 2 |
| Molecular identity unknown CHEMBL612546 | IC50 | 6.75 | 6.75 | 177.8 | 1 |
| Aorta CHEMBL613606 | IC50 | 6.75 | 6.75 | 177.8 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2649 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... | 21992176 |
| Prostaglandin G/H synthase 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 170.0 | nM | 6.77 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Aorta | IC50 | = | 177.83 | nM | 6.75 | Vasorelaxation activity against KCl-induced contraction in isolated Wistar rat t... | 21992176 |
| Molecular identity unknown | IC50 | = | 177.83 | nM | 6.75 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
| Prostaglandin G/H synthase 1 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mous... | 21992176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 1 | 4 |
| 21992176 | 10.1021/jm200715n | Prostaglandin G/H synthase 2 | 4 |
| 21992176 | 10.1021/jm200715n | Aorta | 3 |
| 21992176 | 10.1021/jm200715n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine