Compound Detail
CHEMBL208083
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O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c([S+]([O-])Cc3ccccc3)cccc21
Basic Information
| ChEMBL ID | CHEMBL208083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXACEIROLMUHRO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
6.55
ALogP
3
HBA
1
HBD
65.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 3.9 | nM | 8.41 | Binding affinity to DP receptor | 16529930 |
| Thromboxane A2 receptor | Ki | = | 140.0 | nM | 6.85 | 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