Compound Detail
CHEMBL222677
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Cc1cc(Cl)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL222677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQBNEYSJJSAOQB-AHKZPQOWSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
6.06
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.03
EC50 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | EC50 | 10.4 | 10.4 | 0.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | Ki | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP4 subtype | EC50 | = | 0.04 | nM | 10.4 | Functional activity at human EP4 receptor | 15566283 |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 0.94 | nM | 9.03 | Binding affinity to human EP4 receptor | 15566283 |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 5100.0 | nM | 5.29 | Binding affinity to human EP2 receptor | 15566283 |
| Prostaglandin E2 receptor EP1 subtype | Ki | = | 18000.0 | nM | 4.75 | Binding affinity to human EP1 receptor | 15566283 |
| Prostaglandin E2 receptor EP3 subtype | Ki | = | 54000.0 | nM | 4.27 | Binding affinity to human EP3 receptor | 15566283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566283 | 10.1021/jm049290a | Prostaglandin E2 receptor EP4 subtype | 2 |
| 15566283 | 10.1021/jm049290a | Prostaglandin E2 receptor EP1 subtype | 1 |
| 15566283 | 10.1021/jm049290a | Prostaglandin E2 receptor EP2 subtype | 1 |
| 15566283 | 10.1021/jm049290a | Prostaglandin E2 receptor EP3 subtype | 1 |
Data from ChEMBL 36 via Core Engine