Compound Detail
CHEMBL5287406
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CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccsc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5287406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAPPNNLRYSTWQE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
4.94
ALogP
9
HBA
2
HBD
142.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 1... | 35685617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35685617 | 10.1039/d1md00280e | Prostaglandin G/H synthase 2 | 1 |
| 35685617 | 10.1039/d1md00280e | COX-1/COX-2 | 1 |
Data from ChEMBL 36 via Core Engine