Compound Detail
CHEMBL4876862
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Basic Information
| ChEMBL ID | CHEMBL4876862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOCOTZWDNVJRIG-FOKLQQMPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.05
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 33892270 |
| Unchecked | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... | 33892270 |
| Prostaglandin G/H synthase 1 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... | 33892270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33892270 | 10.1016/j.ejmech.2021.113457 | RAW264.7 | 6 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 2 | 2 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Unchecked | 2 |
| 33892270 | 10.1016/j.ejmech.2021.113457 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine