Compound Detail
CHEMBL1091742
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N#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL1091742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMCNULAVHAQSBD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
5.02
ALogP
7
HBA
1
HBD
114.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Ki 1 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 10.19 | 10.19 | 0.1 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.065 | nM | 10.19 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20346663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346663 | 10.1016/j.bmcl.2010.02.034 | Prostaglandin E2 receptor EP3 subtype | 2 |
Data from ChEMBL 36 via Core Engine