Compound Detail
CHEMBL127211
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Basic Information
| ChEMBL ID | CHEMBL127211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOBUKGPQDSRSPN-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
4.09
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.1 | 7.1 | 80.0 | 3 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.65 | 4.65 | 22299.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 90200.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18646.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9216.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 17330.14 | nM | Rattus norvegicus |
| Cmax | 7541.16 | nM | Rattus norvegicus |
| Cmax | 3840.66 | nM | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
| Tmax | 1.0 | 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 | = | 80.0 | nM | 7.1 | Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood | 15239665 |
| Prostaglandin G/H synthase 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in ... | 15603946 |
| Prostaglandin G/H synthase 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of COX2 in human whole blood | 16647258 |
| Prostaglandin G/H synthase 1 | IC50 | = | 22300.0 | nM | 4.65 | Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood | 15239665 |
| Prostaglandin G/H synthase 1 | IC50 | = | 22299.75 | nM | 4.65 | Inhibitory concentration for Cyclooxygenase-1 (Prostaglandin G/H synthase 1) in ... | 15603946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Rattus norvegicus | 9 |
| 15239665 | 10.1021/jm049882t | Rattus norvegicus | 6 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | No relevant target | 2 |
| 16647258 | 10.1016/j.bmcl.2006.03.101 | Liver microsomes | 2 |
| 15239665 | 10.1021/jm049882t | Prostaglandin G/H synthase 1 | 1 |
| 15239665 | 10.1021/jm049882t | Prostaglandin G/H synthase 2 | 1 |
| 15239665 | 10.1021/jm049882t | Cyclooxygenase | 1 |
| 15239665 | 10.1021/jm049882t | ADMET | 1 |
| 15603946 | 10.1016/j.bmcl.2004.10.077 | Prostaglandin G/H synthase 2 | 1 |
| 15603946 | 10.1016/j.bmcl.2004.10.077 | Prostaglandin G/H synthase 1 | 1 |
| 15603946 | 10.1016/j.bmcl.2004.10.077 | Cyclooxygenase | 1 |
| 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