Compound Detail
CHEMBL218071
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Basic Information
| ChEMBL ID | CHEMBL218071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODTKFNUPVBULRJ-NTCAYCPXSA-N |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
5.72
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.22
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 9.22 | 8.69 | 0.6 | 2 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.24 | 6.24 | 582.4 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 4.41 | 4.41 | 39000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | ml/min | Rattus norvegicus |
| Cmax | 50000.0 | nM | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | 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 | = | 0.6 | nM | 9.22 | Binding affinity to EP3 receptor | 16931013 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 6.9 | nM | 8.16 | Binding affinity to EP3 receptor in presence of HSA | 16931013 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 33.02 | nM | 7.48 | Antagonist activity at EP3 receptor (unknown origin) | 37312837 |
| D(3) dopamine receptor | Ki | = | 582.44 | nM | 6.24 | PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... | - |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 890.0 | nM | 6.05 | Binding affinity to EP4 receptor | 16931013 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 39000.0 | nM | 4.41 | Binding affinity to EP1 receptor | 16931013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Rattus norvegicus | 7 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| 16931013 | 10.1016/j.bmcl.2006.08.025 | Prostaglandin E2 receptor EP3 subtype | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
Data from ChEMBL 36 via Core Engine