Compound Detail
CHEMBL84452
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CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL84452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMHFWWINKBETI-UWUPLFKFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
5.59
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 8.66 | 8.205 | 2.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 2.2 | nM | 8.66 | Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PG... | 12773048 |
| Prostaglandin D2 receptor | IC50 | = | 18.0 | nM | 7.75 | Concentration required to inhibit the PGD-2 evoked cAMP formation in human plate... | 12773048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773048 | 10.1021/jm0205189 | Prostaglandin D2 receptor | 2 |
| 12773048 | 10.1021/jm0205189 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine