Compound Detail
CHEMBL5532591
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Basic Information
| ChEMBL ID | CHEMBL5532591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSQXOIRSDOEJKK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
423.3
MW (Da)
6.88
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.28 | 6.28 | 529.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.6 | 5.6 | 2498.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 529.0 | nM | 6.28 | Inhibition of human recombinant COX-2 by EIA method | 38626522 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2498.0 | nM | 5.6 | Inhibition of ovine COX-1 by EIA method | 38626522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38626522 | 10.1016/j.ejmech.2024.116397 | Unchecked | 2 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Prostaglandin G/H synthase 1 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Prostaglandin G/H synthase 2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Caco-2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | HepG2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Hep 3B2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | MCF7 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | HeLa | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | LX-2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine