Compound Detail
CHEMBL4289814
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Basic Information
| ChEMBL ID | CHEMBL4289814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNYUERRILBRDOE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
5.35
ALogP
8
HBA
0
HBD
79.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.04 | 5.04 | 9230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha producti... | 29289887 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9230.0 | nM | 5.04 | Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using ara... | 29289887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Prostaglandin G/H synthase 1 | 1 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Prostaglandin G/H synthase 2 | 1 |
| 29289887 | 10.1016/j.ejmech.2017.12.065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine