Compound Detail
CHEMBL3908211
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COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCCO[N+](=O)[O-])c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL3908211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMPJRQFMZFJMCP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.94
ALogP
9
HBA
0
HBD
127.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 550.0 | nM | 6.26 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
Data from ChEMBL 36 via Core Engine