Compound Detail
CHEMBL210588
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CS(=O)(=O)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CCC3CC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL210588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTJBJWWHAGOADR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
3.76
ALogP
6
HBA
1
HBD
110.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 1900.0 | nM | 5.72 | Binding affinity to DP receptor | 16529930 |
| Thromboxane A2 receptor | Ki | = | 2700.0 | nM | 5.57 | Binding affinity to TP receptor | 16529930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16529930 | 10.1016/j.bmcl.2006.02.062 | Prostaglandin D2 receptor | 1 |
| 16529930 | 10.1016/j.bmcl.2006.02.062 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine