Compound Detail
CHEMBL1643784
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CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1643784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPDFPUCEDRYHJW-CQSZACIVSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
3.32
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.0 | 7.925 | 9.9 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 6.37 | 6.37 | 427.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 6.15 | 6.15 | 711.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 4.0 | nM | 8.4 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 9.9 | nM | 8.0 | Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 14.1 | nM | 7.85 | Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio... | 21106375 |
| Thromboxane A2 receptor | Ki | = | 427.0 | nM | 6.37 | Binding affinity to thromboxane receptor | 21106375 |
| Prostaglandin D2 receptor | Ki | = | 711.0 | nM | 6.15 | Binding affinity to prostanoid DP1 receptor | 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