Compound Detail
CHEMBL557117
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL557117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NROVVWMGTIZNGL-CQSZACIVSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.44
ALogP
5
HBA
1
HBD
92.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.6
Ki 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 5.14 | 5.14 | 7189.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 4.6 | 4.445 | 24900.0 | 2 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 4.38 | 4.38 | 41700.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.38 | 4.38 | 41600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 7189.0 | nM | 5.14 | Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet... | 21185722 |
| Prostaglandin D2 receptor 2 | IC50 | = | 24900.0 | nM | 4.6 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor | 19608418 |
| Blood | IC50 | = | 41600.0 | nM | 4.38 | Inhibition of eosinophil degranulation in human whole blood assessed as change i... | 19608418 |
| Prostaglandin D2 receptor | IC50 | = | 41700.0 | nM | 4.38 | Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membra... | 19608418 |
| Prostaglandin D2 receptor 2 | IC50 | = | 51000.0 | nM | 4.29 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of hum... | 19608418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostaglandin D2 receptor 2 | 2 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 3A4 | 2 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Blood | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostaglandin D2 receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Thromboxane A2 receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Prostacyclin receptor | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 2C9 | 1 |
| 19608418 | 10.1016/j.bmcl.2009.06.085 | Cytochrome P450 2D6 | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor 2 | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine