Compound Detail
CHEMBL81654
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL81654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWQYKNGOJHUSRH-CPLSZEFVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.58
ALogP
4
HBA
2
HBD
109.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.96 | 6.16 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 110.0 | nM | 6.96 | Concentration required to inhibit the PGD-2 evoked cAMP formation in human plate... | 12773048 |
| Prostaglandin D2 receptor | IC50 | = | 4400.0 | nM | 5.36 | Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PG... | 12773048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773048 | 10.1021/jm0205189 | Prostaglandin D2 receptor | 2 |
Data from ChEMBL 36 via Core Engine