Compound Detail
CHEMBL1929540
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Basic Information
| ChEMBL ID | CHEMBL1929540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYRBEESOULJTOW-WARJXXDVSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.84
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL2489 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL4086 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL4336 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL2181 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 24.55 | nM | Rattus norvegicus |
| F | 8.6 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.88 | nM | 9.06 | Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6... | 22204740 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP pro... | 22204740 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6... | 22204740 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 4600.0 | nM | 5.34 | Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 2... | 22204740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22204740 | 10.1016/j.bmc.2011.12.009 | Rattus norvegicus | 6 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 22204740 | 10.1016/j.bmc.2011.12.009 | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine