Compound Detail
CHEMBL3763742
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Basic Information
| ChEMBL ID | CHEMBL3763742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDCGSENWVPTNKR-OWOJBTEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
2.67
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | 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 1 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 p... | 26850006 |
| Prostaglandin G/H synthase 2 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate assess... | 26850006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26850006 | 10.1016/j.bmcl.2016.01.069 | No relevant target | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Unchecked | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Prostaglandin G/H synthase 2 | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine