Compound Detail
CHEMBL3104539
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Basic Information
| ChEMBL ID | CHEMBL3104539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPOOCQONPNXLKC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.65
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.52 | 6.185 | 300.0 | 2 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 6.52 | 6.52 | 300.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as su... | 24373735 |
| Prostaglandin G/H synthase 2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 300.0 | nM | 6.52 | In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... | - |
| Prostaglandin G/H synthase 2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production... | 24373735 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of COX-1 in human whole blood assessed as thromboxane B2 production b... | 24373735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 2 | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Prostaglandin G/H synthase 1 | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Mus musculus | 3 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | COX-1/COX-2 | 1 |
| 24373735 | 10.1016/j.bmc.2013.12.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine