Compound Detail
CHEMBL1090458
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CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
Basic Information
| ChEMBL ID | CHEMBL1090458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYLYWIBUJSSCSR-VAWYXSNFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
6.38
ALogP
5
HBA
1
HBD
83.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 8.49 | 8.425 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 2.0 | nM | 8.7 | Antithrombotic activity in rat assessed as platelet aggregation | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 3.2 | nM | 8.49 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 4.4 | nM | 8.36 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 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 | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine