Compound Detail
CHEMBL1092431
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N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1092431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLWLJPIELFZZBY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
6.63
ALogP
6
HBA
1
HBD
105.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.29
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20346663 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2300.0 | nM | 5.64 | 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