Compound Detail
CHEMBL217941
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COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL217941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDVWBLTUVKUGOI-NBVRZTHBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
642.6
MW (Da)
7.30
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 9.15 | 9.1 | 0.7 | 2 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.7 | nM | 9.15 | Binding affinity to EP3 receptor in presence of HSA | 16931013 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.9 | nM | 9.05 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to EP4 receptor | 16931013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP3 subtype | 3 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Rattus norvegicus | 2 |
| 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 EP4 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostacyclin receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Thromboxane A2 receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin F2-alpha receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin D2 receptor | 1 |
Data from ChEMBL 36 via Core Engine