Compound Detail
CHEMBL4448450
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Basic Information
| ChEMBL ID | CHEMBL4448450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFILWQMENLVEBA-MZJWZYIUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
412.9
MW (Da)
4.98
ALogP
4
HBA
1
HBD
70.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.12 | 5.12 | 7590.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 7590.0 | nM | 5.12 | Inhibition of recombinant human COX2 using arachidonic acid as substrate pretrea... | 31301566 |
| Prostaglandin G/H synthase 1 | IC50 | = | 39200.0 | nM | 4.41 | Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 5 mi... | 31301566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31301566 | 10.1016/j.ejmech.2019.07.016 | RAW264.7 | 10 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | Prostaglandin G/H synthase 2 | 3 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | Prostaglandin G/H synthase 1 | 2 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | Unchecked | 2 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | Transcription factor p65 | 2 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | I-kappa-B kinase | 2 |
| 31301566 | 10.1016/j.ejmech.2019.07.016 | L929 | 1 |
Data from ChEMBL 36 via Core Engine