Compound Detail
CHEMBL129613
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Basic Information
| ChEMBL ID | CHEMBL129613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUTHJLRURVNRGL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
4.70
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.16 | 5.16 | 6919.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 6920.0 | nM | 5.16 | Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood | 15239665 |
| Prostaglandin G/H synthase 2 | IC50 | = | 6919.9 | nM | 5.16 | Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in ... | 15603946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239665 | 10.1021/jm049882t | Prostaglandin G/H synthase 1 | 1 |
| 15239665 | 10.1021/jm049882t | Prostaglandin G/H synthase 2 | 1 |
| 15239665 | 10.1021/jm049882t | Cyclooxygenase | 1 |
| 15239665 | 10.1021/jm049882t | Rattus norvegicus | 1 |
| 15603946 | 10.1016/j.bmcl.2004.10.077 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine