Compound Detail
CHEMBL79522
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COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL79522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCOYWENAIWGYDI-ZKMBTSHHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.59
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 390.0 | nM | 6.41 | 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 |
Data from ChEMBL 36 via Core Engine