Compound Detail
CHEMBL561609
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Basic Information
| ChEMBL ID | CHEMBL561609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXAMHEIGBVROQA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
3.55
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human COX2 expressed in african green monkey COS cells assessed as... | 19520573 |
| Prostaglandin G/H synthase 1 | IC50 | = | 167.0 | nM | 6.78 | Inhibition of human COX1 expressed in african green monkey COS cells assessed as... | 19520573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Unchecked | 1 |
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Prostaglandin G/H synthase 1 | 1 |
| 19520573 | 10.1016/j.bmcl.2009.02.085 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine