Compound Detail
CHEMBL3905421
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Cc1c(CC(=O)OCCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL3905421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZAHJVLKUXBDIY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.07
ALogP
8
HBA
0
HBD
117.7
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 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 69.0 | nM | 7.16 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Molecular identity unknown | IC50 | = | 3981.07 | nM | 5.4 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Data from ChEMBL 36 via Core Engine