Compound Detail
CHEMBL17161
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Basic Information
| ChEMBL ID | CHEMBL17161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKIQIKNZYOSHFW-WUKNDPDISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.05
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.69
EC50 1 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.63 | 4.63 | 23280.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.47 | 4.47 | 34090.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.25 | 4.25 | 56790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blo... | 16814546 |
| Prostaglandin G/H synthase 2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of ovine COX2 | 16814546 |
| Prostaglandin G/H synthase 1 | IC50 | = | 23280.0 | nM | 4.63 | Inhibition of COX1 assessed as TBX2 production in human whole blood | 16814546 |
| Prostaglandin G/H synthase 1 | IC50 | = | 34090.0 | nM | 4.47 | Inhibition of ovine COX1 | 16814546 |
| Rattus norvegicus | EC50 | = | 56790.0 | nM | 4.25 | Effective concentration required to inhibit A-beta-40 fibril formation in rat co... | 14980659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980659 | 10.1016/j.bmcl.2003.12.086 | Rattus norvegicus | 2 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 2 | 2 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase 1 | 2 |
| 14980659 | 10.1016/j.bmcl.2003.12.086 | ADMET | 1 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Prostaglandin G/H synthase (cyclooxygenase) | 1 |
| 16814546 | 10.1016/j.bmcl.2006.06.036 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine