Compound Detail
CHEMBL249538
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Basic Information
| ChEMBL ID | CHEMBL249538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMKYRZFPISEJKE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
3.13
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.89
EC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.26 | 5.26 | 5450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.44 | L/Kg | Rattus norvegicus |
| F | 6.7 | % | Rattus norvegicus |
| Fu | 0.61 | - | Rattus norvegicus |
| T1/2 | 4.25 | hr | Rattus norvegicus |
| Vd | 199.66 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 0.2 | nM | 9.7 | Agonist activity at human prostaglandin EP4 receptor | 17931866 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 13.0 | nM | 7.89 | Binding affinity at human prostaglandin EP4 receptor | 17931866 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 5450.0 | nM | 5.26 | Binding affinity at human prostaglandin EP2 receptor | 17931866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Rattus norvegicus | 4 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Prostaglandin E2 receptor EP4 subtype | 2 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Liver microsomes | 2 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | No relevant target | 2 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Mus musculus | 1 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | ADMET | 1 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | Plasma | 1 |
| 17931866 | 10.1016/j.bmcl.2007.09.074 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL5441142 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine