Compound Detail
CHEMBL3959653
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CCCCCC(=O)c1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3959653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRYOARZFMKMIDL-GNYXDQBKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.68
ALogP
4
HBA
2
HBD
91.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.05
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 8.05 | 7.78 | 9.0 | 2 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 6.96 | 6.96 | 111.0 | 1 |
| Prostaglandin E2 receptor EP4 subtype CHEMBL1836 | Ki | 5.55 | 5.55 | 2809.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... | - |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... | - |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 111.0 | nM | 6.96 | Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... | - |
| Prostaglandin E2 receptor EP4 subtype | Ki | = | 2809.0 | nM | 5.55 | Displacement of [3H]PGE2 from from human EP4 receptor expressed in HEK293 cells ... | - |
Data from ChEMBL 36 via Core Engine