Compound Detail
CHEMBL64542
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O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL64542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEWBNFQOFWWYHJ-ZMCLOISQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
2.41
ALogP
6
HBA
3
HBD
94.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
EC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL2488 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 7.0 | nM | 8.15 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 rece... | 11454473 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 34.0 | nM | 7.47 | Effective concentration which increases intracellular c-AMP production in mouse ... | 11454473 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 130.0 | nM | 6.89 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 rece... | 11454473 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 2600.0 | nM | 5.58 | Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 rece... | 11454473 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 3900.0 | nM | 5.41 | 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