Compound Detail
CHEMBL1093791
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O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1093791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIROWBUFUBBAGU-XNTDXEJSSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
4.08
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
EC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 9.05 | 8.38 | 0.9 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.2 | 7.2 | 63.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 1.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.9 | nM | 9.05 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 19.4 | nM | 7.71 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
| Rattus norvegicus | EC50 | = | 63.0 | nM | 7.2 | Antithrombotic activity in rat assessed as platelet aggregation | 20303752 |
| Prostaglandin E2 receptor EP4 subtype | IC50 | = | 15100.0 | nM | 4.82 | 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 | Rattus norvegicus | 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 | Mus musculus | 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