Compound Detail
CHEMBL5282397
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Basic Information
| ChEMBL ID | CHEMBL5282397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWGZRKOIYICETM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
7.88
ALogP
5
HBA
0
HBD
33.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.05 | 7.05 | 90.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human COX-2 using arachidonic acid as substrate preinc... | 34479036 |
| Prostaglandin G/H synthase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 35685617 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of potato 5-LOX using linoleic acid as substrate preincubated for 5 m... | 34479036 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubat... | 35685617 |
| Prostaglandin G/H synthase 1 | IC50 | = | 5550.0 | nM | 5.26 | Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 1... | 34479036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34479036 | 10.1016/j.ejmech.2021.113804 | Unchecked | 2 |
| 34479036 | 10.1016/j.ejmech.2021.113804 | Prostaglandin G/H synthase 1 | 1 |
| 34479036 | 10.1016/j.ejmech.2021.113804 | Prostaglandin G/H synthase 2 | 1 |
| 34479036 | 10.1016/j.ejmech.2021.113804 | Rattus norvegicus | 1 |
| 35685617 | 10.1039/d1md00280e | Prostaglandin G/H synthase 2 | 1 |
| 35685617 | 10.1039/d1md00280e | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 35685617 | 10.1039/d1md00280e | COX-1/COX-2 | 1 |
Data from ChEMBL 36 via Core Engine