Compound Detail
CHEMBL218178
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Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
Basic Information
| ChEMBL ID | CHEMBL218178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKSVQVYACBUCLQ-AEVILUGTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
6.41
ALogP
5
HBA
1
HBD
72.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 10.0 | nM | 8.0 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 960.0 | nM | 6.02 | Binding affinity to EP4 receptor | 16931013 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 2100.0 | nM | 5.68 | Binding affinity to EP2 receptor | 16931013 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to EP1 receptor | 16931013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine