Compound Detail
CHEMBL425681
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O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL425681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCIGYTQGGWYUNA-LELZANKISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
2.99
ALogP
5
HBA
4
HBD
107.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 6.15 | 6.15 | 713.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 5.16 | 5.16 | 6909.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 12.0 | nM | 7.92 | Affinity for human Prostanoid FP receptor expressed in COS-7 cells | 10715159 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 713.0 | nM | 6.15 | Affinity for Prostanoid EP1 receptor expressed in COS-7 cells. | 10715159 |
| Prostaglandin D2 receptor | IC50 | = | 3100.0 | nM | 5.51 | Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells | 10715159 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 5900.0 | nM | 5.23 | Affinity for Prostanoid EP3 receptor expressed in CHO cell line | 10715159 |
| Thromboxane A2 receptor | IC50 | = | 6909.0 | nM | 5.16 | Affinity for Prostanoid TP receptor expressed in CHO cells | 10715159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10715159 | 10.1021/jm990542v | Prostaglandin F2-alpha receptor | 1 |
| 10715159 | 10.1021/jm990542v | Prostaglandin E2 receptor EP1 subtype | 1 |
| 10715159 | 10.1021/jm990542v | Prostaglandin E2 receptor EP2 subtype | 1 |
| 10715159 | 10.1021/jm990542v | Prostaglandin E2 receptor EP3 subtype | 1 |
| 10715159 | 10.1021/jm990542v | Prostaglandin E2 receptor EP4 subtype | 1 |
| 10715159 | 10.1021/jm990542v | Thromboxane A2 receptor | 1 |
| 10715159 | 10.1021/jm990542v | Prostaglandin D2 receptor | 1 |
| 10715159 | 10.1021/jm990542v | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine