Compound Detail
CHEMBL214101
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Basic Information
| ChEMBL ID | CHEMBL214101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIBBBUDMCSMNAO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
2.33
ALogP
5
HBA
1
HBD
80.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of COX2 | 16806914 |
| Prostaglandin G/H synthase 1 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of COX1 | 16806914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16806914 | 10.1016/j.bmcl.2006.06.032 | Rattus norvegicus | 3 |
| 16806914 | 10.1016/j.bmcl.2006.06.032 | Prostaglandin G/H synthase 1 | 1 |
| 16806914 | 10.1016/j.bmcl.2006.06.032 | Prostaglandin G/H synthase 2 | 1 |
| 16806914 | 10.1016/j.bmcl.2006.06.032 | Cyclooxygenase | 1 |
| 16806914 | 10.1016/j.bmcl.2006.06.032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine