Compound Detail
CHEMBL465947
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COc1ccc(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(Sc4ccc5ccccc5c4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL465947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJUGYBNHVYXRRK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.36
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.15 | 7.67 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.7 | nM | 9.15 | Displacement of [3H]PGE2 from human EP3 receptor | 19022669 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 651.0 | nM | 6.19 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 19022669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19022669 | 10.1016/j.bmcl.2008.11.007 | Prostaglandin E2 receptor EP3 subtype | 2 |
Data from ChEMBL 36 via Core Engine