Compound Detail
CHEMBL209883
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Basic Information
| ChEMBL ID | CHEMBL209883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTLLZHXQRRNIOL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
62.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1314.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3477.87 | nM | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of COX2 in human whole blood | 16647258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Rattus norvegicus | 5 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | No relevant target | 2 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Liver microsomes | 2 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Cyclooxygenase | 1 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine