Compound Detail
CHEMBL312182
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O=C(O)CCCCC(=O)C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
Basic Information
| ChEMBL ID | CHEMBL312182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVJGDLRNDRGUDR-APTCDMJNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.88
ALogP
5
HBA
2
HBD
113.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.72 | 6.945 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 19.0 | nM | 7.72 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 680.0 | nM | 6.17 | 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