Compound Detail
CHEMBL556849
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Basic Information
| ChEMBL ID | CHEMBL556849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWQRVSJZLRCHNE-CYBMUJFWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
1.83
ALogP
6
HBA
1
HBD
105.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.02 | 6.96 | 96.0 | 2 |
| Blood CHEMBL613416 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 4.42 | 4.42 | 37800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 96.0 | nM | 7.02 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor | 19608418 |
| Prostaglandin D2 receptor 2 | IC50 | = | 127.0 | nM | 6.9 | Displacement of [3H]PGD2 from human prostaglandin D2 receptor in presence of hum... | 19608418 |
| Blood | IC50 | = | 140.0 | nM | 6.85 | Inhibition of eosinophil degranulation in human whole blood assessed as change i... | 19608418 |
| Cytochrome P450 2C9 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of human CYP2C9 | 19608418 |
| Prostaglandin D2 receptor | IC50 | = | 37800.0 | nM | 4.42 | Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membra... | 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 |
Data from ChEMBL 36 via Core Engine