Compound Detail
CHEMBL1091741
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(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1091741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBYYDCDFSINGQQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
5.42
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.07
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 10.07 | 10.07 | 0.1 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.086 | nM | 10.07 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20346663 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 2100.0 | nM | 5.68 | Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2400.0 | nM | 5.62 | Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60... | 20346663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Rattus norvegicus | 3 |
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP3 subtype | 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