Compound Detail
CHEMBL3751951
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O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
Basic Information
| ChEMBL ID | CHEMBL3751951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URMNVJYXANRVOF-WIJLQKJISA-N |
4
Targets
7
Activities
2
Assay Types
12
PK Parameters
12
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.98
ALogP
7
HBA
2
HBD
100.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.17
Ki 1 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 9.17 | 8.855 | 0.7 | 2 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 9.15 | 8.575 | 0.7 | 2 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 6.71 | 6.59 | 195.0 | 2 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 5.97 | 5.97 | 1080.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 41.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 41.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8.068 | nM | Rattus norvegicus |
| F | 2.5 | % | Rattus norvegicus |
| F | 2.5 | % | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 0.67 | nM | 9.17 | Agonist activity at recombinant human EP2 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 0.7 | nM | 9.15 | Agonist activity at recombinant human EP3 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 2.9 | nM | 8.54 | Agonist activity at human EP2 receptor | 26725951 |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human EP3 receptor | 26725951 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 195.0 | nM | 6.71 | Agonist activity at human EP4 receptor | 26725951 |
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 339.0 | nM | 6.47 | Agonist activity at recombinant human EP4 receptor expressed in CHO cells assess... | 29203142 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 1080.0 | nM | 5.97 | Binding affinity to human EP1 receptor | 26725951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29203142 | 10.1016/j.bmc.2017.11.035 | Rattus norvegicus | 11 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Rattus norvegicus | 4 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Unchecked | 3 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 26725951 | 10.1016/j.bmcl.2015.12.039 | Prostaglandin E2 receptor EP1 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Cynomolgus monkey | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP4 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP3 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Prostaglandin E2 receptor EP2 subtype | 1 |
| 29203142 | 10.1016/j.bmc.2017.11.035 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine