Compound Detail
CHEMBL373558
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O=C(O)COCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL373558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVSJYHSXLYISPF-JFDVKVQISA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.04
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.67 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.56 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 7.0 | nM | 8.15 | Binding affinity to human EP4 receptor | 15566283 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 180.0 | nM | 6.75 | Functional activity at human EP4 receptor | 15566283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566283 | 10.1021/jm049290a | Prostaglandin E2 receptor EP4 subtype | 2 |
| 15566283 | 10.1021/jm049290a | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine