Compound Detail
CHEMBL277118
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Basic Information
| ChEMBL ID | CHEMBL277118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSIMEXGETHTWEY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
2.99
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.51 | 6.14 | 310.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.16 | 4.79 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 310.0 | nM | 6.51 | Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells. | 12643942 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in hu... | 12643942 |
| Prostaglandin G/H synthase 1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in th... | 12643942 |
| Prostaglandin G/H synthase 1 | IC50 | = | 38000.0 | nM | 4.42 | Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in hu... | 12643942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Prostaglandin G/H synthase 2 | 2 |
| 12643942 | 10.1016/s0960-894x(03)00046-5 | Prostaglandin G/H synthase 1 | 2 |
Data from ChEMBL 36 via Core Engine