Compound Detail
CHEMBL1093897
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O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1093897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFZLGIUUXIFPQJ-BUHFOSPRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.0
MW (Da)
5.65
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 10.0 | 9.36 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 0.1 | nM | 10.0 | Displacement of [3H]PGE2 from human EP3 receptor in buffer | 20303752 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 1.9 | nM | 8.72 | Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum | 20303752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Rattus norvegicus | 1 |
| 20303752 | 10.1016/j.bmcl.2010.02.028 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine