Compound Detail
CHEMBL440164
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CP(=O)(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 | CHEMBL440164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXTAVSNCEWWPED-LUQOTIDNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.97
ALogP
5
HBA
4
HBD
107.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor CHEMBL1987 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin F2-alpha receptor | IC50 | = | 42.0 | nM | 7.38 | In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as rad... | 11708917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708917 | 10.1021/jm010264b | Rattus norvegicus | 114 |
| 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 EP2 subtype | 1 |
| 11708917 | 10.1021/jm010264b | Prostaglandin E2 receptor EP3 subtype | 1 |
| 11708917 | 10.1021/jm010264b | Prostaglandin E2 receptor EP4 subtype | 1 |
| 11708917 | 10.1021/jm010264b | Thromboxane A2 receptor | 1 |
| 11708917 | 10.1021/jm010264b | Prostacyclin receptor | 1 |
| 11708917 | 10.1021/jm010264b | Prostaglandin D2 receptor | 1 |
| 11708917 | 10.1021/jm010264b | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine