Compound Detail
CHEMBL387477
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CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3
Basic Information
| ChEMBL ID | CHEMBL387477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXFFJDQHYLNEJK-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.9
MW (Da)
4.39
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | Ki | = | 9.6 | nM | 8.02 | Binding affinity to human DP receptor expressed in HEK293 cells | 17300164 |
| Thromboxane A2 receptor | Ki | = | 1050.0 | nM | 5.98 | Binding affinity to human TP receptor expressed in HEK293 cells | 17300164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300164 | 10.1021/jm0603668 | Prostaglandin D2 receptor | 1 |
| 17300164 | 10.1021/jm0603668 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine