Compound Detail
CHEMBL1235806
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Basic Information
| ChEMBL ID | CHEMBL1235806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYZKFVIVPRQRQQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.2
MW (Da)
3.97
ALogP
4
HBA
1
HBD
78.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.03 | 7.665 | 9.3 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 9.3 | nM | 8.03 | Inhibition of COX2 (unknown origin) | 34055228 |
| Prostaglandin G/H synthase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of COX1 (unknown origin) | 34055228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 1 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 1 |
| 34055228 | 10.1021/acsmedchemlett.1c00065 | Prostaglandin G/H synthase 1 | 1 |
| 34055228 | 10.1021/acsmedchemlett.1c00065 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine