Compound Detail
CHEMBL444396
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Basic Information
| ChEMBL ID | CHEMBL444396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOXNLYKGQJFVEK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
2.77
ALogP
6
HBA
0
HBD
95.7
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of COX1 in human whole blood | 18667313 |
| Prostaglandin G/H synthase 2 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of COX2 in human whole blood | 18667313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Prostaglandin G/H synthase 1 | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Prostaglandin G/H synthase 2 | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | PC-3 | 1 |
| 18667313 | 10.1016/j.bmcl.2008.07.018 | Blood | 1 |
Data from ChEMBL 36 via Core Engine