Compound Detail
CHEMBL1939677
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COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO[N+](=O)[O-])c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL1939677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGVAQSWCWWCEQC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.55
ALogP
9
HBA
0
HBD
127.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 8.7 | 8.66 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 2.0 | nM | 8.7 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... | 21992176 |
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