Compound Detail
CHEMBL3342849
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CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3342849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXZOHBBSSIEDDY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
500.9
MW (Da)
5.60
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 8.3 | 7.6733 | 5.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.355 | 12.0 | 2 |
| Prostaglandin E synthase CHEMBL3341581 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1234.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 143.74 | nM | Rattus norvegicus |
| Tmax | 24.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of mPGES-1 in human A549 cells assessed as inhibition of IL-1beta-ind... | 25260492 |
| Prostaglandin E synthase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as sub... | 25260492 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of guinea pig recombinant mPGES-1 | 25260492 |
| Prostaglandin E synthase | IC50 | = | 154.0 | nM | 6.81 | Inhibition of mPGES-1 in dog whole blood assessed as inhibition of LPS-induced P... | 25260492 |
| Unchecked | IC50 | = | 161.0 | nM | 6.79 | Inhibition of mPGES-1 in guinea pig whole blood assessed as inhibition of LPS-in... | 25260492 |
| Prostaglandin E synthase | IC50 | = | 376.0 | nM | 6.42 | Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced... | 25260492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Unchecked | 9 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin E synthase | 8 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Rattus norvegicus | 3 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Liver microsome | 2 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin G/H synthase 1 | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin G/H synthase 2 | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin E synthase 2 | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin E synthase 3 | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Hematopoietic prostaglandin D synthase | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Thromboxane-A synthase | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostacyclin synthase | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Prostaglandin F2-alpha receptor | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Cytosolic phospholipase A2 | 1 |
| 25260492 | 10.1016/j.bmcl.2014.08.056 | Liver | 1 |
Data from ChEMBL 36 via Core Engine