Compound Detail
CHEMBL1643777
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CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1643777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUJFXQDGLUHQBS-OAHLLOKOSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.45
ALogP
6
HBA
1
HBD
113.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.3 | 7.86 | 5.0 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio... | 21106375 |
| Prostaglandin D2 receptor 2 | Ki | = | 13.0 | nM | 7.89 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 38.0 | nM | 7.42 | Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell... | 21106375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor 2 | 3 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine