Compound Detail
CHEMBL3973347
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CCCCCC(O)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3973347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMZNXASVJYOPFE-USWYDFPMSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
5.11
ALogP
4
HBA
3
HBD
101.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.4
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 8.4 | 7.935 | 4.0 | 2 |
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | Ki | 5.9 | 5.9 | 1252.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells i... | - |
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 34.0 | nM | 7.47 | Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... | - |
| Prostaglandin E2 receptor EP2 subtype | Ki | = | 1252.0 | nM | 5.9 | Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells ... | - |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... | - |
Data from ChEMBL 36 via Core Engine