Compound Detail
CHEMBL217991
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O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL217991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORLFWIZCXVABPG-BMRADRMJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
6.59
ALogP
5
HBA
1
HBD
72.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 9.22 | 8.92 | 0.6 | 2 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | 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 | = | 0.6 | nM | 9.22 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 2.4 | nM | 8.62 | Binding affinity to EP3 receptor in presence of HSA | 16931013 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 1100.0 | nM | 5.96 | Binding affinity to EP4 receptor | 16931013 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 3200.0 | nM | 5.5 | Binding affinity to EP1 receptor | 16931013 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to EP2 receptor | 16931013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP3 subtype | 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 |
Data from ChEMBL 36 via Core Engine