Compound Detail
CHEMBL1641810
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CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1641810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYSOPQXCDUWSPV-LJQANCHMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.24
ALogP
5
HBA
1
HBD
92.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.44
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.44 | 8.12 | 3.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 1.9 | nM | 8.72 | Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet... | 21185722 |
| Prostaglandin D2 receptor 2 | IC50 | = | 3.6 | nM | 8.44 | Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibit... | 21185722 |
| Prostaglandin D2 receptor 2 | IC50 | = | 15.8 | nM | 7.8 | Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular ... | 21185722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor 2 | 3 |
| 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