Compound Detail
CHEMBL1929542
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O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1929542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILMFKXVUHOLDBJ-YMPXZSTISA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
4.30
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
EC50 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 11.43 | nM | Rattus norvegicus |
| F | 5.5 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.97 | nM | 9.01 | Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... | 22204740 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22204740 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 280.0 | nM | 6.55 | 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