Compound Detail
CHEMBL60894
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COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL60894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUXRJLRPFWRNBH-BFFDIYQRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.0
MW (Da)
4.32
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.57
EC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2.7 | nM | 8.57 | Affinity for mouse Prostanoid EP4 receptor expressed in CHO cells | 11454474 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 160.0 | nM | 6.8 | Effective concentration for increased intracellular c-AMP production by mouse Pr... | 11454474 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 370.0 | nM | 6.43 | Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells | 11454474 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 740.0 | nM | 6.13 | Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells | 11454474 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 5400.0 | nM | 5.27 | Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells | 11454474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11454474 | 10.1016/s0960-894x(01)00365-1 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine