Compound Detail
CHEMBL82489
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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)c1ccc(C#Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL82489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDLQZKJKHCYBOV-CWORAHIDSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.98
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 8.07 | 7.355 | 8.5 | 4 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 8.6 | nM | 8.07 | Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human... | 9357516 |
| Prostaglandin D2 receptor | IC50 | = | 8.5 | nM | 8.07 | In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 210.0 | nM | 6.68 | In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum... | 12773047 |
| Prostaglandin D2 receptor | IC50 | = | 250.0 | nM | 6.6 | Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl... | 9357516 |
| Thromboxane A2 receptor | IC50 | = | 280.0 | nM | 6.55 | Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX... | 9357516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357516 | 10.1021/jm970343g | Prostaglandin D2 receptor | 2 |
| 12773047 | 10.1021/jm020517g | Prostaglandin D2 receptor | 2 |
| 9357516 | 10.1021/jm970343g | Thromboxane A2 receptor | 1 |
| 9357516 | 10.1021/jm970343g | Prostacyclin receptor | 1 |
| 9357516 | 10.1021/jm970343g | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine