Compound Detail
CHEMBL143776
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Basic Information
| ChEMBL ID | CHEMBL143776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVZXSBMLTOYNIL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
5.99
ALogP
0
HBA
1
HBD
15.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2649 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 0.08 | nM | 10.1 | Tested in vitro for inhibition against Prostaglandin G/H synthase 2 in human blo... | 11101350 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1.0 | nM | 9.0 | Tested in vitro for inhibition against Prostaglandin G/H synthase 1 in human blo... | 11101350 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1.1 | nM | 8.96 | Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages | 11101350 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1.102 | nM | 8.96 | Inhibition of mouse macrophage COX2 | 18023931 |
| Prostaglandin G/H synthase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages | 11101350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 2 | 2 |
| 11101350 | 10.1021/jm990965x | Prostaglandin G/H synthase 1 | 2 |
| 11101350 | 10.1021/jm990965x | ADMET | 2 |
| 11101350 | 10.1021/jm990965x | Unchecked | 2 |
| 11101350 | 10.1021/jm990965x | Rattus norvegicus | 1 |
| 18023931 | 10.1016/j.ejmech.2007.09.028 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine