Compound Detail
CHEMBL294585
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CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
Basic Information
| ChEMBL ID | CHEMBL294585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJVBXPOYFHMZAS-YYEGTTEGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.03
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.48
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 220.0 | nM | 6.66 | Effective concentration which increases intracellular c-AMP production in mouse ... | 11454472 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 330.0 | nM | 6.48 | Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells. | 11454472 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 1200.0 | nM | 5.92 | Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells. | 11454472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP2 subtype | 2 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 11454472 | 10.1016/s0960-894x(01)00359-6 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine