Compound Detail
CHEMBL1093125
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O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL1093125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBMLUXABXAEURE-ZHACJKMWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
4.36
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.22 | 8.625 | 0.6 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.6 | nM | 9.22 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 9.4 | nM | 8.03 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
| Rattus norvegicus | EC50 | = | 69.0 | nM | 7.16 | Antithrombotic activity in rat assessed as platelet aggregation | 20303752 |
| Prostaglandin E2 receptor EP4 subtype | IC50 | = | 8700.0 | nM | 5.06 | Binding affinity to human EP4 receptor by radioligand displacement assay | 20303752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Unchecked | 5 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Liver microsomes | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Cytochrome P450 3A4 | 2 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | ADMET | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Rattus norvegicus | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostaglandin F2-alpha receptor | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Prostacyclin receptor | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Cytochrome P450 2C9 | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Cytochrome P450 1A2 | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine