Compound Detail
CHEMBL1091744
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O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1091744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVWKJHLPHXOIBG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
4.11
ALogP
8
HBA
1
HBD
102.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.27
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 0.54 | nM | 9.27 | Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 6.4 | nM | 8.19 | Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inh... | 20346663 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 560.0 | nM | 6.25 | Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 60... | 20346663 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 3700.0 | nM | 5.43 | 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 | 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