Compound Detail
CHEMBL519598
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(COc1cccc2[nH]cc(Sc3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
Basic Information
| ChEMBL ID | CHEMBL519598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRVIABLHHDFKSO-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.3
MW (Da)
6.88
ALogP
6
HBA
2
HBD
88.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.52 | 9.1233 | 0.3 | 3 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.81 | 7.81 | 15.5 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.45 | 6.45 | 358.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at human EP3 receptor assessed as cAMP production by cell-ba... | 19022669 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 1.1 | nM | 8.96 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 19022669 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 1.3 | nM | 8.89 | Displacement of [3H]PGE2 from human EP3 receptor | 19022669 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 15.5 | nM | 7.81 | Displacement of [3H]PGE2 from mouse EP3 receptor | 19022669 |
| Rattus norvegicus | IC50 | = | 358.0 | nM | 6.45 | Ex vivo inhibition of platelet aggregation in rat platelet-rich plasma | 19022669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19022669 | 10.1016/j.bmcl.2008.11.007 | Unchecked | 5 |
| 19022669 | 10.1016/j.bmcl.2008.11.007 | Prostaglandin E2 receptor EP3 subtype | 4 |
| 19022669 | 10.1016/j.bmcl.2008.11.007 | Liver microsomes | 2 |
| 19022669 | 10.1016/j.bmcl.2008.11.007 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine