Compound Detail
CHEMBL334398
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O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL334398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAPQZCFUFGJPFI-UEAHRUCRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
2.54
ALogP
5
HBA
4
HBD
107.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Prostaglandin E2 receptor EP1 subtype CHEMBL1811 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Prostaglandin E2 receptor EP3 subtype CHEMBL3710 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 2.0 | nM | 8.7 | In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as rad... | 11708917 |
| Prostaglandin E2 receptor EP1 subtype | IC50 | = | 38.0 | nM | 7.42 | Functional activity in RAT-1 cells, transiently transfected with human prostagla... | 11708917 |
| Prostaglandin E2 receptor EP3 subtype | IC50 | = | 186.0 | nM | 6.73 | Functional activity in RAT-1 cells, transiently transfected with human prostagla... | 11708917 |
| Thromboxane A2 receptor | IC50 | = | 510.0 | nM | 6.29 | Functional activity in RAT-1 cells, transiently transfected with human prostagla... | 11708917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708917 | 10.1021/jm010264b | Prostaglandin F2-alpha receptor | 1 |
| 11708917 | 10.1021/jm010264b | Prostaglandin E2 receptor EP1 subtype | 1 |
| 11708917 | 10.1021/jm010264b | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11708917 | 10.1021/jm010264b | Thromboxane A2 receptor | 1 |
| 11708917 | 10.1021/jm010264b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine