Compound Detail
CHEMBL1092976
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O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1092976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMDGJDQUQYVXBQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.11
ALogP
7
HBA
1
HBD
99.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.57
IC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.27 | nM | 9.57 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 51.0 | nM | 7.29 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20346663 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60... | 20346663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Rattus norvegicus | 2 |
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP4 subtype | 1 |
Data from ChEMBL 36 via Core Engine