Compound Detail
CHEMBL3286796
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C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
Basic Information
| ChEMBL ID | CHEMBL3286796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXTBGKDWFYXGDZ-KJCKJCAZSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.0
MW (Da)
4.85
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.77
EC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 1.7 | nM | 8.77 | Binding affinity to EP2 receptor (unknown origin) by competitive binding assay | 24279689 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 1.8 | nM | 8.74 | Agonist activity at EP2 receptor (unknown origin) by functional assay | 24279689 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to EP1 receptor (unknown origin) | 24279689 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to EP4 receptor (unknown origin) | 24279689 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 2700.0 | nM | 5.57 | Binding affinity to EP3 receptor (unknown origin) | 24279689 |
| Prostacyclin receptor | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to prostanoid IP receptor (unknown origin) | 24279689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24279689 | 10.1021/jm401431x | Unchecked | 4 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP2 subtype | 2 |
| 24279689 | 10.1021/jm401431x | Prostacyclin receptor | 2 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP1 subtype | 1 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP3 subtype | 1 |
| 24279689 | 10.1021/jm401431x | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine