Compound Detail
CHEMBL220802
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Basic Information
| ChEMBL ID | CHEMBL220802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOOPBYUCHZCDPA-BUHFOSPRSA-N |
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.01
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 8.96 | 7.745 | 1.1 | 4 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | ml/min | Rattus norvegicus |
| Cmax | 21000.0 | nM | Rattus norvegicus |
| F | 144.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | 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 | = | 1.1 | nM | 8.96 | Inhibition of EP3 receptor | 21413808 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 1.3 | nM | 8.89 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 263.0 | nM | 6.58 | Inhibition of EP3 receptor in presence of 0.005 % HAS | 21413808 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 280.0 | nM | 6.55 | Binding affinity to EP3 receptor in presence of HSA | 16931013 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to EP4 receptor | 16931013 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 8600.0 | nM | 5.07 | Binding affinity to EP2 receptor | 16931013 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 9600.0 | nM | 5.02 | 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 | 3 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Hepatocyte | 2 |
| 21413808 | 10.1021/jm1013693 | 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 | Liver microsomes | 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