Compound Detail
CHEMBL482674
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CC(C)(O)CCc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
Basic Information
| ChEMBL ID | CHEMBL482674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACEVGPZZRBXKDD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.0
MW (Da)
6.64
ALogP
4
HBA
2
HBD
96.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 9.15 | 9.075 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Blood CHEMBL613416 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 14.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human recombinant mPGES1 expressed in CHO cells | 18459759 |
| Prostaglandin E synthase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ... | 21466167 |
| Prostaglandin E synthase | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells | 19748780 |
| Blood | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PGE2 production in LPS-stimulated human whole blood | 19748780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18459759 | 10.1021/jm800197b | Unchecked | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Prostaglandin E synthase | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Blood | 1 |
| 19748780 | 10.1016/j.bmcl.2009.08.085 | Rattus norvegicus | 1 |
| 21466167 | 10.1021/jm101309g | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine