Compound Detail
CHEMBL44829
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Basic Information
| ChEMBL ID | CHEMBL44829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKINWXGEQUAQTC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
4.03
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.5 | 5.495 | 3200.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.38 | 4.38 | 42200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 3200.0 | nM | 5.5 | Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by ... | 9171873 |
| Prostaglandin G/H synthase 2 | IC50 | = | 3235.94 | nM | 5.49 | Inhibition of human Prostaglandin G/H synthase 2 | 11563921 |
| Prostaglandin G/H synthase 1 | IC50 | = | 42200.0 | nM | 4.38 | Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by ... | 9171873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563921 | 10.1021/jm0101343 | Prostaglandin G/H synthase 2 | 1 |
| 9171873 | 10.1021/jm9700225 | Prostaglandin G/H synthase 2 | 1 |
| 9171873 | 10.1021/jm9700225 | Prostaglandin G/H synthase 1 | 1 |
| 9171873 | 10.1021/jm9700225 | Cyclooxygenase | 1 |
| 12383010 | 10.1021/jm020198t | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine