Compound Detail
CHEMBL3753622
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCc3ccccc3)CCC2)n1
Basic Information
| ChEMBL ID | CHEMBL3753622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGTLOKDXNMQMEE-QWCIBIBSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.47
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.57
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 6.33 | 6.33 | 465.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 6.1 | 6.1 | 802.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 27.0 | nM | 7.57 | Agonist activity at human EP3 receptor | 26725951 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 160.0 | nM | 6.8 | Agonist activity at human EP2 receptor | 26725951 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 465.0 | nM | 6.33 | Agonist activity at human EP4 receptor | 26725951 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 802.0 | nM | 6.1 | Binding affinity to human EP1 receptor | 26725951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP1 subtype | 1 |
Data from ChEMBL 36 via Core Engine