Compound Detail
CHEMBL1929533
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O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1929533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSMUWCDLWMNLAD-YMPXZSTISA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.58
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8.492 | nM | Rattus norvegicus |
| F | 6.7 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... | 22204740 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22204740 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... | 22204740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204740 | 10.1016/j.bmc.2011.12.009 | Rattus norvegicus | 6 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine