Compound Detail
CHEMBL432522
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CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
Basic Information
| ChEMBL ID | CHEMBL432522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRISENIKJUKIHD-NGQXOGPYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
4.34
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.48
Ki 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 33.0 | nM | 7.48 | Effective concentration which increases intracellular c-AMP production in mouse ... | 11454472 |
| Prostacyclin receptor | EC50 | = | 37.0 | nM | 7.43 | Effective concentration which increases intracellular c-AMP production in human ... | 11454472 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 2400.0 | nM | 5.62 | Binding affinity towards mouse Prostanoid EP2 receptor expressed 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 | Prostacyclin receptor | 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 |
Data from ChEMBL 36 via Core Engine