Compound Detail
CHEMBL81050
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
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1Br
Basic Information
| ChEMBL ID | CHEMBL81050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGVWNMMGLKDJDW-JJWCWNFPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
4.34
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.47 | 5.875 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 340.0 | nM | 6.47 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 5300.0 | nM | 5.28 | In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep... | 12773047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773047 | 10.1021/jm020517g | Prostaglandin D2 receptor | 2 |
Data from ChEMBL 36 via Core Engine