Compound Detail
CHEMBL3809958
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Basic Information
| ChEMBL ID | CHEMBL3809958 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JRDYDYXZKFNNRQ-XPUUQOCRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
-1.32
ALogP
4
HBA
4
HBD
121.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2a... | 27019010 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using a... | 27019010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27019010 | 10.1021/acs.jmedchem.6b00134 | Prostaglandin G/H synthase 2 | 1 |
| 27019010 | 10.1021/acs.jmedchem.6b00134 | Prostaglandin G/H synthase 1 | 1 |
| 27019010 | 10.1021/acs.jmedchem.6b00134 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine