Compound Detail
CHEMBL1088822
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1088822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDOPNBDTIRXLIT-JLHYYAGUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.73
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
EC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.4 | 8.78 | 0.4 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.61 | 6.61 | 246.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.4 | nM | 9.4 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 6.9 | nM | 8.16 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
| Rattus norvegicus | EC50 | = | 246.0 | nM | 6.61 | Antithrombotic activity in rat assessed as platelet aggregation | 20303752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Liver microsomes | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | ADMET | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine