Compound Detail
CHEMBL565406
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CC(C)(O)Cc1ccc2c(c1)c1cc(OCCC3CC3)ccc1c1nc(-c3c(C#N)cc(F)cc3C#N)[nH]c21
Basic Information
| ChEMBL ID | CHEMBL565406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYRKKGOKRMZEIT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
6.91
ALogP
5
HBA
2
HBD
105.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Blood CHEMBL613416 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 68.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells | 19748780 |
| Prostaglandin E synthase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... | 26088337 |
| Blood | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PGE2 production in LPS-stimulated human whole blood | 19748780 |
| Thromboxane-A synthase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of TX synthase | 19748780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Blood | 6 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Rattus norvegicus | 2 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Hepatocyte | 2 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Cavia porcellus | 2 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Prostaglandin E synthase | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Unchecked | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Prostaglandin E synthase 2 | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Thromboxane-A synthase | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | A549 | 1 |
| 26088337 | 10.1016/j.bmc.2015.05.045 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine