Compound Detail
CHEMBL217988
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Basic Information
| ChEMBL ID | CHEMBL217988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBTRYVIKJMHFJT-HCDPAPFBSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
7.23
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | ml/min | Rattus norvegicus |
| Cmax | 25000.0 | nM | Rattus norvegicus |
| F | 74.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 3.0 | nM | 8.52 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 620.0 | nM | 6.21 | Binding affinity to EP4 receptor | 16931013 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 5400.0 | nM | 5.27 | Binding affinity to EP2 receptor | 16931013 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 6700.0 | nM | 5.17 | Binding affinity to EP1 receptor | 16931013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Rattus norvegicus | 7 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP3 subtype | 2 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostacyclin receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Thromboxane A2 receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin F2-alpha receptor | 1 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin D2 receptor | 1 |
Data from ChEMBL 36 via Core Engine