Compound Detail
CHEMBL4059594
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Basic Information
| ChEMBL ID | CHEMBL4059594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVQMNFHYJBWNDO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
218.2
MW (Da)
1.14
ALogP
4
HBA
1
HBD
70.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 7.09 | 7.09 | 82.1 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.82 | 6.82 | 151.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 82.1 | nM | 7.09 | Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreat... | 28427813 |
| Prostaglandin G/H synthase 2 | IC50 | = | 151.4 | nM | 6.82 | Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreat... | 28427813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28427813 | 10.1016/j.bmcl.2017.04.020 | Rattus norvegicus | 9 |
| 28427813 | 10.1016/j.bmcl.2017.04.020 | Prostaglandin G/H synthase 1 | 1 |
| 28427813 | 10.1016/j.bmcl.2017.04.020 | Prostaglandin G/H synthase 2 | 1 |
| 28427813 | 10.1016/j.bmcl.2017.04.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine