Compound Detail
CHEMBL1090460
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CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
Basic Information
| ChEMBL ID | CHEMBL1090460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULUPWQAXYGQRPT-VAWYXSNFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
5.43
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
EC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.52 | 8.895 | 0.3 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.3 | nM | 9.52 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 5.4 | nM | 8.27 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
| Rattus norvegicus | EC50 | = | 19.0 | nM | 7.72 | 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