Compound Detail
CHEMBL3982222
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CCCC1(C(O)c2cccc([C@@H]3[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]3O)c2)CCC1
Basic Information
| ChEMBL ID | CHEMBL3982222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJOXKYGJCYOIRG-PBNZNZKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
449.0
MW (Da)
5.96
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 6.49 | 6.49 | 322.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | EC50 | 6.34 | 6.34 | 455.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 322.0 | nM | 6.49 | Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells ass... | - |
| Prostaglandin E2 receptor EP3 subtype | EC50 | = | 455.0 | nM | 6.34 | Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells as... | - |
Data from ChEMBL 36 via Core Engine