Compound Detail
CHEMBL62779
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COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL62779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZJSPYQACNBFBE-PKELSGCASA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
2.59
ALogP
7
HBA
3
HBD
104.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.07
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 8.5 | nM | 8.07 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... | 11454473 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 12.0 | nM | 7.92 | Effective concentration which increases intracellular c-AMP production in mouse ... | 11454473 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 3000.0 | nM | 5.52 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... | 11454473 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 3100.0 | nM | 5.51 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 rece... | 11454473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11454473 | 10.1016/s0960-894x(01)00364-x | Prostaglandin E2 receptor EP4 subtype | 2 |
| 11454473 | 10.1016/s0960-894x(01)00364-x | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11454473 | 10.1016/s0960-894x(01)00364-x | Prostaglandin E2 receptor EP2 subtype | 1 |
| 11454473 | 10.1016/s0960-894x(01)00364-x | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11454473 | 10.1016/s0960-894x(01)00364-x | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine