Compound Detail
CHEMBL83485
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O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL83485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCLHVIXHPNNBKL-ZYPSWUJOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.25
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 8600.0 | nM | 5.07 | 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 | 1 |
Data from ChEMBL 36 via Core Engine