Compound Detail
CHEMBL81185
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CCOc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL81185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJRYFEMRTWPQLO-SPEFQPKESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.88
ALogP
5
HBA
2
HBD
105.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.5 | 7.485 | 32.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 32.0 | nM | 7.5 | In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 34.0 | nM | 7.47 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773047 | 10.1021/jm020517g | Prostaglandin D2 receptor | 2 |
| 12773047 | 10.1021/jm020517g | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine